<i>trans</i>-Diaquabis(<i>N</i>-acetylanthranilato-<i>O</i>,<i>O</i>')copper(II)
Kani, Yoshiyuki; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 56 (2000) e79–e79; doi:10.1107/S0108270100002274

data_2010750
_publ_section_title
<i>trans</i>-Diaquabis(<i>N</i>-acetylanthranilato-<i>O</i>,<i>O</i>')copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e79
_journal_page_last               e79
_journal_paper_doi               10.1107/S0108270100002274
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C9 H8 N O3)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H20 Cu N2 O8'
_chemical_formula_structural     'Cu (C9 H8 N O3)2 (H2 O)2'
_chemical_formula_sum            'C18 H20 Cu N2 O8'
_chemical_formula_weight         455.91
_chemical_name_systematic
;
trans-diaqua-bis(N-acetylanthranilato-O,O')copper(II)
;
_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           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.245(2)
_cell_length_b                   16.915(2)
_cell_length_c                   10.461(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.6
_cell_volume                     910.4(4)
_computing_cell_refinement
;
AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_collection
;
AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_reduction        'local programs'
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    'CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2918
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  .703
_exptl_absorpt_correction_T_min  .479
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             470
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2176
_refine_ls_R_factor_gt           .052
_refine_ls_shift/esd_mean        .0013
_refine_ls_shift/su_max          .008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                2176
_reflns_number_total             2660
_reflns_threshold_expression     |F~o~|>3\s(|F~o~|)
_cod_data_source_file            qa0223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010750
_cod_database_fobs_code          2010750