Bis(3-<i>tert</i>-butylpyridine-κ<i>N</i>)bis(4-<i>tert</i>-butylpyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cadmium
Reinert, Thorben; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m1372–; doi:10.1107/S1600536812040081

data_2236126
_publ_section_title
;
 Bis(3-<i>tert</i>-butylpyridine-\k<i>N</i>)bis(4-<i>tert</i>-butylpyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cadmium
;
_journal_coeditor_code           BT6836
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1372
_journal_paper_doi               10.1107/S1600536812040081
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S)2 (C9 H13 N)4]'
_chemical_formula_moiety         'C38 H52 N6 S2 Cd'
_chemical_formula_sum            'C38 H52 Cd N6 S2'
_chemical_formula_weight         769.38
_chemical_name_systematic
;
Bis(3-<i>tert</i>-butylpyridine-\k<i>N</i>)bis(4-<i>tert</i>-butylpyridine-
\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cadmium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                67.142(8)
_cell_angle_beta                 68.242(9)
_cell_angle_gamma                76.472(8)
_cell_formula_units_Z            1
_cell_length_a                   9.5136(7)
_cell_length_b                   10.7582(7)
_cell_length_c                   11.6674(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.9
_cell_volume                     1016.32(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11989
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.1563
_exptl_crystal_size_mid          0.1103
_exptl_crystal_size_min          0.0708
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                4109
_reflns_number_total             4709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6836.cif
_cod_data_source_block           I
_cod_original_cell_volume        1016.32(13)
_cod_database_code               2236126
_cod_database_fobs_code          2236126