Bis(<i>N</i>^1^-isopropyl-2-methylpropane-1,2-diamine)diisothiocyanatocadmium(II)
Pariya, C.; Chaudhuri, N. R.; Seth, S.; Das, A.; Acta Crystallographica Section C 52 (1996) 358–360; doi:10.1107/S0108270195008195

data_2004496
_publ_section_title
Bis(<i>N</i>^1^-isopropyl-2-methylpropane-1,2-diamine)diisothiocyanatocadmium(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              358
_journal_page_last               360
_journal_paper_doi               10.1107/S0108270195008195
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H36 Cd1 N6 S2'
_chemical_formula_sum            'C16 H36 Cd N6 S2'
_chemical_formula_weight         489.02
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.55(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.027(1)
_cell_length_b                   12.368(1)
_cell_length_c                   12.017(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      41.1
_cell_measurement_theta_min      28.2
_cell_volume                     1164.5(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2488
_diffrn_reflns_theta_max         69.74
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.26
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      1.41
_exptl_crystal_description       'needle, cut as block'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.94
_refine_diff_density_min         -2.89
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    'refined x,y,z,U of amine H atoms only'
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1855
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.145
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.1793/[\s^2^(Fo)+0.003451Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1856
_reflns_number_total             2082
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            fg1048.cif
_cod_data_source_block           fg1048a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'3.1793/[\s^2^(Fo)+0.003451Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.1793/[\s^2^(Fo)+0.003451Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H36 Cd1 N6 S2'
_cod_database_code               2004496