Bis(4-nitroanilinium) Tetrachlorocadmate
Azumi, R.; Honda, K.; Goto, M.; Akimoto, J.; Oosawa, Y.; Tachibana, H.; Nakamura, T.; Tanaka, M.; Matsumoto, M.; Acta Crystallographica Section C 51 (1995) 2534–2537; doi:10.1107/S0108270195007384

data_2004284
_publ_section_title
;
 Bis(4-nitroanilinium) Tetrachlorocadmate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2534
_journal_page_last               2537
_journal_paper_doi               10.1107/S0108270195007384
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(C6 H7 N2 O2 1+)2, (Cd Cl4 2-)'
_chemical_formula_sum            'C12 H14 Cd Cl4 N4 O4'
_chemical_formula_weight         532.49
_chemical_name_systematic
;
bis(4-nitroanilinium)tetrachlorocadmate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.131(3)
_cell_length_b                   7.7920(10)
_cell_length_c                   7.2560(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      10.7
_cell_volume                     1873.2(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 PROCESS (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'MULTAN78 (Main et al., 1978)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2741
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -1.47
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.7620
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   International_Tables
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.28250
_refine_diff_density_min         -0.53580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.170
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000196F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2120
_reflns_number_total             2741
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            kh1041.cif
_cod_data_source_block           pNA2CdCl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_refinement_flags' value 's' changed to 'S' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.000196F^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) + 0.000196F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1873.2(3)
_cod_original_formula_sum        'C12 H14 N4 O4 Cd Cl4'
_cod_database_code               2004284