Crystal Structure of Tetrakis(N,N-dimethyl, N'-phenylthiourea-S) cadmium(II) diperchlorate [Cd((CH~3~)~2~NCSNHPh)~4~](ClO~4~)~2~
Cherni, Saoussen Namouchi; Samba, Mohamadou; Dachraoui, Mohamed; Analytical Sciences: X-ray Structure Analysis Online 20 (2004) x3–x4; doi:10.2116/analscix.20.x3

data_1100691
_publ_section_title
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 Crystal Structure of Tetrakis(N,N-dimethyl, N'-phenylthiourea-S) cadmium(II)
 diperchlorate [Cd((CH~3~)~2~NCSNHPh)~4~](ClO~4~)~2~
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_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x3
_journal_page_last               x4
_journal_paper_doi               10.2116/analscix.20.x3
_journal_volume                  20
_journal_year                    2004
_chemical_formula_moiety         'C36 H48 Cd Cl2 N8 O8 S4'
_chemical_formula_structural     'Cd S4 Cl2 N8 O8 C36 H48'
_chemical_formula_sum            'C36 H48 Cd Cl2 N8 O8 S4'
_chemical_formula_weight         1032.36
_chemical_name_systematic
;
 Tetrakis(N,N-dimethyl,N'-phenylthiourea-S)cadmium(II)diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'heavy method'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.082(3)
_cell_length_b                   35.856(8)
_cell_length_c                   12.135(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.89
_cell_measurement_theta_min      9.39
_cell_volume                     4634(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5963
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        1.0800
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       rod
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+5.1739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                3717
_reflns_number_total             5620
_reflns_threshold_expression     I>2sigma(I)
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H48 Cd1 Cl2 N8 O8 S4'
_cod_database_code               1100691