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_7017727
_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         'C12 H8 Cd2 N8 Se4'
_chemical_formula_sum            'C12 H8 Cd2 N8 Se4'
_chemical_formula_weight         804.90
_chemical_name_systematic
;
poly[bis(selenocyanato-N)-bis(selenocyanato-Se)-(\m2-pyrimidine-N,N')cadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.6778(3)
_cell_length_b                   16.7503(5)
_cell_length_c                   29.2877(8)
_cell_measurement_reflns_used    23689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      1.4
_cell_volume                     4254.1(2)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega Scans'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23168
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        NONE
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.857
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red32 (STOE, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.1010
_exptl_crystal_size_mid          0.0885
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+19.9873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4092
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11377a.txt
_cod_data_source_block           tr108
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017727