#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003712.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_2003712 loop_ _publ_author_name 'Valle, G.' 'Ettorre, R.' 'Peruzzo, V.' _publ_section_title ; Bis(4-bromopyrazole)dichlorocopper(II) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1293 _journal_page_last 1295 _journal_paper_doi 10.1107/S0108270195000163 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'see text' _chemical_formula_moiety 'C6 H6 Br2 Cl2 Cu1 N4' _chemical_formula_sum 'C6 H6 Br2 Cl2 Cu N4' _chemical_formula_weight 428.4 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source 'IntTabIV and SHELX76 (Sheldrick, 1976)' _cell_angle_alpha 90 _cell_angle_beta 95.2(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.851(1) _cell_length_b 15.077(2) _cell_length_c 9.990(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 12 _cell_measurement_theta_min 7 _cell_volume 577.6(2) _diffrn_measurement_device 'Philips PW 1100' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1462 _diffrn_reflns_theta_max 28 _diffrn_standards_decay_% 10 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 9.19 _exptl_absorpt_correction_T_max 0.45 _exptl_absorpt_correction_T_min 0.35 _exptl_absorpt_correction_type '\y scans' _exptl_crystal_colour green _exptl_crystal_density_diffrn 2.46 _exptl_crystal_description needle _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.34 _refine_diff_density_min -1.30 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.71 _refine_ls_hydrogen_treatment refiso _refine_ls_number_parameters 82 _refine_ls_number_reflns 833 _refine_ls_R_factor_obs 0.048 _refine_ls_shift/esd_max 0.361 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/|\s^2^(F)+0.00436F^2^|' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.048 _reflns_number_observed 833 _reflns_number_total 1385 _reflns_observed_criterion >3\s(F) _cod_data_source_file na1136.cif _cod_data_source_block na1136a _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value 'room temperature' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_cell_measurement_temperature' value 'room temperature' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/|\s^2^(F)+0.00436F^2^|' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/|\s^2^(F)+0.00436F^2^|'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C6 H6 Br2 Cl2 Cu1 N4' _cod_database_code 2003712 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu .0 .0 .0 .0285(4) Br .3083(2) .14381(7) .55374(9) .0423(3) Cl -.4151(5) .0988(1) -.1002(2) .0303(6) N(1) -.091(2) .1574(5) .1694(7) .036(2) N(2) .037(2) .0734(4) .1664(6) .027(2) C(3) .181(2) .0585(5) .2914(8) .033(3) C(4) .152(2) .1314(6) .3722(8) .031(3) C(5) -.027(2) .1949(5) .2907(8) .035(3) H(1)N1 -.14(3) .170(7) .10(1) ? H(1)C3 .27(3) .012(7) .329(9) ? H(1)C5 -.08(3) .259(7) .316(9) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl Cu N(2) . 89.8(2) yes N(2) Cu Cl 1_655 89.8(2) yes Cu N(2) C(3) . 132.6(5) yes N(1) N(2) C(3) . 104.9(6) yes C(3) C(4) C(5) . 105.5(7) yes C(3) C(4) Br . 127.9(6) yes Cl Cu Cl 1_655 87.30(10) yes Cu N(2) N(1) . 122.5(5) yes N(2) N(1) C(5) . 112.1(7) yes N(2) C(3) C(4) . 111.3(7) yes N(1) C(5) C(4) . 106.1(7) yes C(5) C(4) Br . 126.5(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu Cl 2.342(2) yes N(1) N(2) 1.359(10) yes C(3) C(4) 1.375(11) yes C(4) C(5) 1.399(11) yes Cu N(2) 1.991(6) yes N(2) C(3) 1.339(10) yes N(1) C(5) 1.339(11) yes C(4) Br 1.867(8) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cu Cl 2.950(3) 1_655 yes N(1) Cl 2.998(7) . yes