#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003550.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_2003550 loop_ _publ_author_name 'Adatia, T.' 'Barjesteh, H.' 'Charalambous, J.' 'Choi, N.' 'McPartlin, M.' _publ_section_title ; 3-Acetylamino-1,4-benzoquinone 4-Oxime ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1187 _journal_page_last 1189 _journal_paper_doi 10.1107/S0108270194012837 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C8 H8 N2 O3' _chemical_formula_sum 'C8 H8 N2 O3' _chemical_formula_weight 180.16 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source 'SHELX86 (Sheldrick, 1985)' _cell_angle_alpha 90. _cell_angle_beta 94.39(2) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 16.652(3) _cell_length_b 12.754(3) _cell_length_c 3.841(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 25 _cell_measurement_theta_min 3 _cell_volume 813.4(5) _diffrn_measurement_device 'Philips PW1100' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.001 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1684 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% <3 _diffrn_standards_interval_time 300 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.47 _exptl_crystal_description needle-like _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.3 _refine_diff_density_min 0.1 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.37 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 79 _refine_ls_number_reflns 548 _refine_ls_R_factor_obs 0.0560 _refine_ls_shift/esd_max 0.02 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F~o~)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0545 _reflns_number_observed 548 _reflns_number_total 1341 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file ha1105.cif _[local]_cod_data_source_block ha1105a _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2003550 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-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 O(1) .1333(2) .6175(3) -.4465(13) .059(3) O(2) .0963(2) 1.0774(3) -.0783(13) .058(3) O(3) .3630(2) .7528(3) .2234(13) .054(3) N(1) .2920(2) .8976(3) .0772(12) .032(3) N(2) .1632(3) 1.0167(4) -.0211(15) .041(3) C(1) .1524(3) .9219(4) -.1408(15) .030(1) C(2) .0788(3) .8823(4) -.3181(18) .041(2) C(3) .0734(3) .7819(4) -.4186(17) .040(2) C(4) .1406(4) .7099(5) -.3545(18) .040(2) C(5) .2142(3) .7503(5) -.1840(16) .037(2) C(6) .2212(3) .8508(4) -.0862(16) .030(1) C(7) .3572(3) .8484(4) .2245(17) .032(1) C(8) .4216(3) .9176(5) .3818(17) .044(2) H(1)n .2691 .9560 .0544 ? H(2)o .0759 1.1020 .0905 ? H(2) .0415 .9298 -.3352 ? H(3) .0206 .7631 -.5386 ? H(5) .2593 .7060 -.1288 ? H(8a) .4521 .8733 .5620 ? H(8b) .4581 .9504 .2347 ? H(8c) .4032 .9670 .5279 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(7) N(1) C(6) 127.4(5) yes C(2) C(1) N(2) 125.4(5) yes C(6) C(1) C(2) 118.5(5) yes C(4) C(3) C(2) 121.4(5) yes C(5) C(4) O(1) 122.3(5) yes C(6) C(5) C(4) 121.5(5) yes C(5) C(6) N(1) 125.1(5) yes N(1) C(7) O(3) 121.8(5) yes C(8) C(7) N(1) 115.5(5) yes C(1) N(2) O(2) 112.5(4) yes C(6) C(1) N(2) 116.1(5) yes C(3) C(2) C(1) 120.3(5) yes C(3) C(4) O(1) 119.8(5) yes C(5) C(4) C(3) 118.0(5) yes C(1) C(6) N(1) 114.6(5) yes C(5) C(6) C(1) 120.2(5) yes C(8) C(7) O(3) 122.8(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(4) 1.234(7) yes O(3) C(7) 1.222(7) yes N(1) C(7) 1.341(7) yes C(1) C(2) 1.446(8) yes C(2) C(3) 1.339(8) yes C(4) C(5) 1.440(8) yes C(7) C(8) 1.482(8) yes O(2) N(2) 1.361(6) yes N(1) C(6) 1.424(7) yes N(2) C(1) 1.301(7) yes C(1) C(6) 1.462(7) yes C(3) C(4) 1.453(8) yes C(5) C(6) 1.339(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 N(1) O(1) 3.13 4_554 no C(8) O(1) 3.15 4_554 no C(8) C(8) 2.93 3_676 no Hn(1) O(1) 2.68 4_554 no H2(C8) O(1) 2.80 4_554 no H3(C8) O(1) 2.61 4_555 no H(2) O(2) 2.89 3_575 no O(3) O(2) 2.68 4_545 no N(2) O(3) 3.26 4_555 no Ho(2) O(3) 2.27 4_555 no H(3) O(3) 2.89 2_575 no Ho(2) C(2) 2.79 3_575 no H2(C8) C(8) 2.93 3_676 no