Tetraamminebis(saccharinato-<i>N</i>)cadmium
Pascual, I.; Acta Crystallographica Section C 51 (1995) 2028–2030; doi:10.1107/S0108270195002903

data_2004038
_publ_section_title
;
 Tetraamminebis(saccharinato-<i>N</i>)cadmium
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2028
_journal_page_last               2030
_journal_paper_doi               10.1107/S0108270195002903
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Cd (C7 S N O3 H4)2 (N H3)4'
_chemical_formula_sum            'C14 H20 Cd N6 O6 S2'
_chemical_formula_weight         544.88
_chemical_name_common            Cd(Sacch)~2~(NH~3~)~4~
_chemical_name_systematic
;
 Tetra-amminebis(1,2-benzisothiazol-3(2H)-one 1,1-dioxide)-N-cadmium
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.450(2)
_cell_length_b                   13.184(2)
_cell_length_c                   10.3880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      12.05
_cell_volume                     1002.0(3)
_computing_cell_refinement       'CAD-4 PC '
_computing_data_collection       'CAD-4 PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf--Nonius CAD4 four-circle'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0920
_diffrn_reflns_av_sigmaI/netI    0.2300
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -012
_diffrn_reflns_number            1898
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        9.9
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  10800
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .85
_exptl_absorpt_correction_type
' empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       'well formed needles'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .04
_refine_diff_density_max         .607
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_obs          .0651
_refine_ls_shift/esd_max         .007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P = (Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1208
_refine_ls_wR_factor_obs         .0908
_reflns_number_observed          903
_reflns_number_total             1756
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1152.cif
_cod_data_source_block           cad4
_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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P = (Fo^2^+2F~c~^2^)/3' 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^(Fo^2^)+(0.0208P)^2^] where P = (Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1002.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004038