Crystal structure of <i>catena</i>-poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium [(chloridocadmate)-di-μ-chlorido]]
Ndiaye, Mamadou; Samb, Abdoulaye; Diop, Libasse; Maris, Thierry; Acta Crystallographica Section E 72 (2016) 1–3; doi:10.1107/S2056989015020836

data_2020308
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium
 [(chloridocadmate)-di-\m-chlorido]]
;
_journal_coeditor_code           WM5207
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1
_journal_page_last               3
_journal_paper_doi               10.1107/S2056989015020836
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C5 H14 N3) [Cd Cl3]'
_chemical_formula_moiety         'C5 H14 N3 +, Cd Cl3 -'
_chemical_formula_sum            'C5 H14 Cd Cl3 N3'
_chemical_formula_weight         334.94
_chemical_name_systematic
'<i>catena</i>-Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium [(chloridocadmate)-di-\m-chlorido]]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 117.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1305(7)
_cell_length_b                   14.2921(6)
_cell_length_c                   11.6939(5)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.696
_cell_measurement_theta_min      3.929
_cell_volume                     2245.69(17)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24837
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.664
_diffrn_reflns_theta_min         3.928
_exptl_absorpt_coefficient_mu    14.502
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+2.6083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                2575
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5207sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020308.cif.

 Adding full bibliography for 2020308.cif.
;
_cod_database_code               2020308
_cod_database_fobs_code          2020308
_shelx_estimated_absorpt_t_min   0.169
_shelx_estimated_absorpt_t_max   0.325