New cadmium thio- and selenocyanato coordination compounds: structural snapshots on the reaction pathway to more condensed anionic networks.
Jess, Inke; Boeckmann, Jan; Näther, Christian; Dalton transactions (Cambridge, England : 2003) 41 (2012) 228–236; doi:10.1039/c1dt11377a

data_7017724
_publ_section_title
;
 New cadmium thio- and selenocyanato coordination compounds: structural
 snapshots on the reaction pathway to more condensed anionic networks.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              228
_journal_page_last               236
_journal_paper_doi               10.1039/c1dt11377a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C6 H4 Cd N4 S2'
_chemical_formula_sum            'C6 H4 Cd N4 S2'
_chemical_formula_weight         308.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.634(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6358(9)
_cell_length_b                   12.4946(15)
_cell_length_c                   7.1516(13)
_cell_measurement_temperature    293(2)
_cell_volume                     484.96(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6520
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red32 (STOE, 2008)'
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0230P)^2^+0.3927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                5132
_reflns_number_total             6520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11377a.txt
_cod_data_source_block           cd77a
_cod_original_cell_volume        484.96(13)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7017724