<i>catena</i>-Poly[benzyltriethylammonium [tri-μ-thiocyanato-κ^4^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-cadmate(II)]]
Luca Russo; Raj Pal Sharma; Subhranshu Sharma; Rajni Sharma; Kari Rissanen; Acta Crystallographica Section E 62 (2006) m2011–m2013; doi:10.1107/S1600536806028960

data_2210136
_publ_section_title
;<i>catena</i>-Poly[benzyltriethylammonium
 [tri-\m-thiocyanato-\k^4^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>-cadmate(II)]]
;
_journal_coeditor_code           BX2010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2011
_journal_page_last               m2013
_journal_paper_doi               10.1107/S1600536806028960
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C13 H22 N1) [Cd (N1 C1 S1)3]'
_chemical_formula_moiety         'C13 H22 N1 +, Cd S3 C3 N3 -'
_chemical_formula_sum            'C16 H22 Cd N4 S3'
_chemical_formula_weight         478.96
_chemical_name_systematic
;
<i>catena</i>-Poly[benzyltriethylammonium
[cadmium(II)-tri-\m-thiocyanato-\k^4^N:S;\k^2^S:N]]
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.164(2)
_cell_length_b                   10.927(2)
_cell_length_c                   15.952(3)
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2051.7(7)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2001), MERCURY (Version 1.4.1;
Bruno et al., 2002)
and CIFTAB (Sheldrick, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         5.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_correction_T_min  0.4926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+1.5462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3895
_reflns_number_total             4579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2010.cif
_cod_data_source_block           I
_cod_original_cell_volume        2051.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H22 Cd1 N4 S3'
_cod_database_code               2210136
_cod_database_fobs_code          2210136