Bis(<i>p</i>-aminobenzoic acid-<i>N</i>)dichlorocadmium(II)
Le Fur, Y.; Masse, R.; Acta Crystallographica Section C 52 (1996) 2183–2185; doi:10.1107/S0108270196003721

data_2005400
_publ_section_title
;
 Bis(<i>p</i>-aminobenzoic acid-<i>N</i>)dichlorocadmium(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2183
_journal_page_last               2185
_journal_paper_doi               10.1107/S0108270196003721
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cd Cl2 (C7 H7 N1 O2)2]'
_chemical_formula_moiety         '(C7 H7 N O2)2 Cd Cl2'
_chemical_formula_sum            'C14 H14 Cd Cl2 N2 O4'
_chemical_formula_weight         457.58
_chemical_name_systematic
;
Bis(para-aminobenzoic acid)dichloro cadmium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.55(4)
_cell_angle_beta                 96.81(5)
_cell_angle_gamma                104.59(4)
_cell_formula_units_Z            2
_cell_length_a                   6.362(3)
_cell_length_b                   7.512(3)
_cell_length_c                   17.258(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.80
_cell_measurement_theta_min      9.97
_cell_volume                     787.4(6)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977a)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1977b)'
_computing_molecular_graphics
'MOLVIEW (Cense, 1989) and ORTEP (Johnson, 1965)'
_computing_publication_material  SDP
_computing_structure_refinement  SDP
_computing_structure_solution
'MULTAN77 (Main, Lessinger, Woolfson, Germain & Declercq, 1977)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5771
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'short rectangular prism'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .635
_refine_diff_density_min         -.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .810
_refine_ls_goodness_of_fit_obs   .810
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_max         .20
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .027
_refine_ls_wR_factor_obs         .027
_reflns_number_observed          3317
_reflns_number_total             5615
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            mu1252.cif
_cod_data_source_block           lefur
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        787.0(10)
_cod_original_formula_sum        'C14 H14 N2 O4 Cd Cl2'
_cod_database_code               2005400