Bis(pyridine-2,3-dicarboxylato-<i>N</i>,<i>O</i>)copper(II)
Suga, T.; Okabe, N.; Acta Crystallographica Section C 52 (1996) 1410–1412; doi:10.1107/S0108270196001126

data_2005013
_publ_section_title
;
 Bis(pyridine-2,3-dicarboxylato-<i>N</i>,<i>O</i>)copper(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1410
_journal_page_last               1412
_journal_paper_doi               10.1107/S0108270196001126
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C7 H5 N1 O4)2]'
_chemical_formula_moiety         'C14 H10 Cu1 N2 O8'
_chemical_formula_sum            'C14 H10 Cu N2 O8'
_chemical_formula_weight         397.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.730(3)
_cell_length_b                   12.887(3)
_cell_length_c                   8.274(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.55
_cell_measurement_theta_min      10.0
_cell_volume                     685.3(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and XP (Siemens, 1994)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1790
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  137
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1069
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1069
_reflns_number_total             1657
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            jz1106.cif
_cod_data_source_block           okabe3110
_cod_depositor_comments
;
 Changing the space group from '-P 1' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        685.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H10 Cu1 N2 O8'
_cod_database_code               2005013