#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004751.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004751 loop_ _publ_author_name 'Patnaik, S.' 'Guru Row, T. N.' 'Raghunathan, L.' 'Devi, A.' 'Goswami, J.' 'Shivashankar, S. A.' 'Chandrasekaran, S.' 'Robinson, W. T.' _publ_section_title ; Low-Temperature Structure of Two Copper-Based Precursors for MOCVD: Aquabis(tert-butyl acetoacetato)copper(II) and Bis(dipivaloylmethanido)copper(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 891 _journal_page_last 894 _journal_paper_doi 10.1107/S0108270195012157 _journal_volume 52 _journal_year 1996 _chemical_formula_analytical 'C16 H28 Cu O7' _chemical_formula_iupac '[Cu (C8 H13 O3)2 (H2 O)]' _chemical_formula_structural '[Cu(II)(C8 H13 O3)2(H2O)]' _chemical_formula_sum 'C16 H28 Cu O7' _chemical_formula_weight 395.92 _chemical_melting_point 383 _chemical_name_systematic ' Bis(tert-butyl acetoacetato)aquocopper(II)' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.558(2) _cell_length_b 20.676(4) _cell_length_c 9.591(2) _cell_measurement_reflns_used 29 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 24.51 _cell_measurement_theta_min 9.72 _cell_volume 1895.4(7) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'PLUTO82 (Motherwell, Sussman & Beebf, 1982); ORTEPII (Johnson, 1976)' _computing_publication_material SHELXS86 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Siemens P4 four circle' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_sigmaI/netI 0.0392 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1903 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.34 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.183 _exptl_absorpt_correction_T_max .663 _exptl_absorpt_correction_T_min .531 _exptl_absorpt_correction_type empirical _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_meas 1.349 _exptl_crystal_density_method flotation _exptl_crystal_description plate _exptl_crystal_F_000 828 _exptl_crystal_size_max .78mm _exptl_crystal_size_mid .36mm _exptl_crystal_size_min .12mm _refine_diff_density_max 0.366 _refine_diff_density_min -0.530 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.015 _refine_ls_goodness_of_fit_obs 0.985 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 116 _refine_ls_number_reflns 1903 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.015 _refine_ls_restrained_S_obs 0.985 _refine_ls_R_factor_all 0.0616 _refine_ls_R_factor_obs 0.0386 _refine_ls_shift/esd_max 0.248 _refine_ls_shift/esd_mean 0.107 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(Fo^2^) + (0.0663P)^2^ + 0.5660P] where P = (Fo^2^ + 2Fc^2^)/3 ; _refine_ls_wR_factor_all 0.1086 _refine_ls_wR_factor_obs 0.0924 _reflns_number_observed 1464 _reflns_number_total 1903 _reflns_observed_criterion >2sigma(I) _cod_data_source_file hu1134.cif _cod_data_source_block I _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-30 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2004751 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 .0150(10) .0120(10) .0220(10) .000 .0030(10) .000 O1 .0210(10) .0130(10) .0320(10) .0020(10) .0180(10) .0050(10) O2 .0190(10) .0160(10) .0300(10) .0020(10) .0050(10) .0030(10) O3 .0210(10) .0150(10) .0280(10) -.0020(10) .0070(10) -.0010(10) OW1 .023(2) .024(2) .031(2) .000 -.0090(10) .000 C1 .041(2) .030(2) .040(2) -.013(2) .020(2) -.012(2) C2 .037(2) .026(2) .046(2) -.013(2) .020(2) -.009(2) C3 .022(2) .091(4) .053(2) .015(2) .010(2) .034(3) C4 .0180(10) .020(2) .026(2) -.0010(10) .0080(10) .0010(10) C5 .0170(10) .0190(10) .0170(10) -.0020(10) .0000(10) .0010(10) C6 .0230(10) .0130(10) .022(2) .0000(10) .0000(10) -.0010(10) C7 .0180(10) .0190(10) .0190(10) .0020(10) -.0040(10) .0010(10) C8 .025(2) .019(2) .040(2) .0030(10) .006(2) .0010(10) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 Cu .0547(1) .2500 .0802(1) .017(1) O1 O .1782(2) .3124(1) -.0071(2) .022(1) O2 O -.0790(2) .3161(1) .1283(2) .022(1) O3 O .2638(2) .4102(1) -.0615(2) .021(1) OW1 O .1771(3) .2500 .2813(3) .026(1) C1 C .3505(4) .3429(2) -.2520(4) .037(1) C2 C .4672(4) .4432(2) -.1756(4) .036(1) C3 C .4759(4) .3467(3) -.0212(5) .055(1) C4 C .3909(3) .3830(2) -.1274(3) .021(1) C5 C .1662(3) .3728(1) -.0033(3) .018(1) C6 C .0541(3) .4068(1) .0560(3) .019(1) C7 C -.0608(3) .3776(1) .1142(3) .019(1) C8 C -.1793(3) .4189(2) .1658(4) .028(1) H1A H .2950(22) .3068(7) -.2221(5) .055 H1B H .4335(4) .3274(10) -.2975(15) .055 H1C H .2974(22) .3689(4) -.3158(12) .055 H2A H .5523(13) .4310(2) -.2218(23) .054 H2B H .4889(23) .4698(8) -.0964(5) .054 H2C H .4089(11) .4669(6) -.2390(20) .054 H3A H .5664(10) .3371(11) -.0592(11) .083 H3B H .4290(14) .3071(6) .0024(19) .083 H3C H .4865(22) .3727(5) .0610(11) .083 H6 H .0579(3) .4517(1) .0559(3) .023 H8A H -.1629(12) .4631(2) .1402(21) .042 H8B H -.1855(15) .4156(9) .2655(4) .042 H8C H -.2654(5) .4044(7) .1248(19) .042 HW1 H .2309(5) .2777(10) .3215(3) .050 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Cu1 O2 7_565 . 90.33(12) yes O2 Cu1 O1 7_565 . 168.25(10) yes O2 Cu1 O1 . . 92.02(9) yes O2 Cu1 O1 . 7_565 168.25(10) yes O1 Cu1 O1 . 7_565 83.43(12) yes O2 Cu1 OW1 7_565 . 98.00(9) yes O1 Cu1 OW1 . . 93.08(9) yes C5 O1 Cu1 . . 126.4(2) yes C7 O2 Cu1 . . 125.7(2) yes C5 O3 C4 . . 122.1(2) yes O2 C7 C6 . . 125.7(3) yes O2 C7 C8 . . 115.0(3) yes C6 C7 C8 . . 119.2(3) yes O1 C5 O3 . . 120.1(3) yes O1 C5 C6 . . 125.5(3) yes O3 C5 C6 . . 114.4(3) yes C7 C6 C5 . . 123.8(3) yes O3 C4 C1 . . 109.8(3) yes O3 C4 C3 . . 110.1(3) yes C1 C4 C3 . . 113.6(3) yes O3 C4 C2 . . 102.3(2) yes C1 C4 C2 . . 109.5(3) yes C3 C4 C2 . . 11.09(3) yes Cu1 OW1 HW1 . . 133.8(4) no C7 C6 H6 . . 118.1(2) no C5 C6 H6 . . 118.1(2) no C7 C8 H8A . . 109.5(2) no C7 C8 H8B . . 109.5(2) no H8A C8 H8B . . 109.5 no C7 C8 H8C . . 109.5(2) no H8A C8 H8C . . 109.5 no H8B C8 H8C . . 109.5 no C4 C1 H1A . . 109.5(2) no C4 C1 H1B . . 109.5(2) no H1A C1 H1B . . 109.5 no C4 C1 H1C . . 109.5(2) no H1A C1 H1C . . 109.5 no H1B C1 H1C . . 109.5 no C4 C2 H2A . . 109.5(2) no C4 C2 H2B . . 109.5(2) no H2A C2 H2B . . 109.5 no C4 C2 H2C . . 109.5(2) no H2A C2 H2C . . 109.5 no H2B C2 H2C . . 109.5 no C4 C3 H3A . . 109.5(2) no C4 C3 H3B . . 109.5(2) no H3A C3 H3B . . 109.5 no C4 C3 H3C . . 109.5(2) no H3A C3 H3C . . 109.5 no H3B C3 H3C . . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O1 7_565 1.938(2) yes Cu1 O2 7_565 1.927(2) yes Cu1 OW1 . 2.256(3) yes O1 C5 . 1.254(4) yes O2 C7 . 1.291(4) yes O3 C5 . 1.335(3) yes O3 C4 . 1.480(3) yes C4 C1 . 1.504(5) yes C4 C3 . 1.504(5) yes C4 C2 . 1.514(4) yes C5 C6 . 1.402(4) yes C7 C6 . 1.371(4) yes C7 C8 . 1.503(4) yes OW1 HW1 . 0.86(2) no C6 H6 . 0.93 no C8 H8A . 0.96 no C8 H8B . 0.96 no C8 H8C . 0.96 no C1 H1A . 0.96 no C1 H1B . 0.96 no C1 H1C . 0.96 no C2 H2A . 0.96 no C2 H2B . 0.96 no C2 H2C . 0.96 no C3 H3A . 0.96 no C3 H3B . 0.96 no C3 H3C . 0.96 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O2 Cu1 O1 C5 8.7(3) yes OW1 Cu1 O1 C5 -89.5(3) yes O1 Cu1 O2 C7 -7.8(3) yes OW1 Cu1 O2 C7 85.5(2) yes Cu1 O2 C7 C6 3.5(4) yes Cu1 O1 C5 C6 -5.2(5) yes O2 C7 C6 C5 3.4(5) yes O1 C5 C6 C7 -2.5(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307597