<i>catena</i>-Poly[ammonium (cadmium-tri-μ-thiocyanato-κ^4^<i>S</i>:<i>N</i>;κ^2^<i>N</i>:<i>S</i>)‒1,4,10,13,16-hexaoxacyclooctadecane (1/1)]
Ramesh, V.; Rajarajan, K.; Kumar, K. Sendil; Subashini, A.; NizamMohideen, M.; Acta Crystallographica Section E 68 (2012) m335–m336; doi:10.1107/S1600536812004898

data_2234060
_publ_section_title
;
 <i>catena</i>-Poly[ammonium
 (cadmium-tri-\m-thiocyanato-\k^4^<i>S</i>:<i>N</i>;\k^2^<i>N</i>:<i>S</i>)--1,4,10,13,16-hexaoxacyclooctadecane
 (1/1)]
;
_journal_coeditor_code           ZB2021
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m336
_journal_paper_doi               10.1107/S1600536812004898
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(N H4) [Cd (N C S)3], C12 H24 O6'
_chemical_formula_moiety         'H4 N+, C3 Cd N3 S3 -, C12 H24 O6'
_chemical_formula_sum            'C15 H28 Cd N4 O6 S3'
_chemical_formula_weight         568.99
_chemical_name_systematic
;
<i>catena</i>-Poly[ammonium
(cadmium-tri-\m-thiocyanato-\k^4^<i>S</i>:<i>N</i>;\k^2^<i>N</i>:<i>S</i>)--
1,4,10,13,16-hexaoxacyclooctadecane (1/1)]
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7568(6)
_cell_length_b                   15.4378(6)
_cell_length_c                   10.6383(5)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.64
_cell_volume                     2423.54(18)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2009) and
publCIF (Westrip, 2010).
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\w and \f scan'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11323
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.359
_refine_ls_abs_structure_details 'Flack (1983), 7607 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(15)
_refine_ls_extinction_coef       0.0058(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0133
_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^)+(0.0200P)^2^+0.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                2445
_reflns_number_total             2483
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zb2021.cif
_cod_data_source_block           I
_cod_database_code               2234060