Bis(2-methyl-4-nitroanilinium) Tetrachlorocadmate
Azumi, R.; Honda, K.; Goto, M.; Akimoto, J.; Oosawa, Y.; Tachibana, H.; Tanaka, M.; Matsumoto, M.; Acta Crystallographica Section C 52 (1996) 588–591; doi:10.1107/S0108270195012935

data_2004635
_publ_section_title
;
 Bis(2-methyl-4-nitroanilinium) Tetrachlorocadmate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              588
_journal_page_last               591
_journal_paper_doi               10.1107/S0108270195012935
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C7 H9 N2 O2)2 [Cd1 Cl4]'
_chemical_formula_moiety         '(C7 H9 N2 O2 1+)2, (Cd Cl4 2-)'
_chemical_formula_sum            'C14 H18 Cd Cl4 N4 O4'
_chemical_formula_weight         560.54
_chemical_name_systematic
;
Bis(2-methyl-4-nitroanilinium) Tetrachlorocadmate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.266(2)
_cell_length_b                   30.465(5)
_cell_length_c                   8.3340(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2098.7(7)
_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, 1993)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution
;
Patterson method using SAPI91 (Fan, 1991)
;
_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           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3527
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.2884
_refine_diff_density_min         -0.3077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment
;
All H atoms were found in a difference Fourier map and their parameters
not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.004
_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         0.042
_reflns_number_observed          1298
_reflns_number_total             3527
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            kh1059.cif
_cod_data_source_block           MNA2CdCl4
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 '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_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C14 H18 N4 O4 Cd Cl4'
_cod_database_code               2004635