A one-dimensional Cd^II^ coordination polymer constructed from 4-(dimethylamino)pyridinium-1-acetate ligands and thiocyanate coordination bridges
Wang, Hui-Ting; Zhou, Lin; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615011298

data_2019991
_publ_section_title
;
 A one-dimensional Cd^II^ coordination polymer constructed from
 4-(dimethylamino)pyridinium-1-acetate ligands and thiocyanate
 coordination bridges
;
_journal_coeditor_code           YO3008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615011298
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'(C9 H13 N2 O2) [Cd (N C S)3 ] [Cd (N C S)2 (C 9 H 12 N2 O2)]'
_chemical_formula_moiety
'C9 H13 N2 O2 +, C3 Cd N3 S3 -, C11 H12 Cd N4 O2 S2'
_chemical_formula_sum            'C23 H25 Cd2 N9 O4 S5'
_chemical_formula_weight         876.62
_chemical_name_systematic
;<i>catena</i>-Poly[1-carboxymethyl-4-(dimethylamino)pyridinium
[cadmium(II)-tri-\m-thiocyanato-\k^4^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
[[[4-(dimethylamino)pyridinium-1-acetate-\k^2^<i>O</i>,<i>O</i>]cadmium(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.040(2)
_cell_length_b                   29.500(6)
_cell_length_c                   10.966(2)
_cell_measurement_reflns_used    7320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.18
_cell_volume                     3237.5(11)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\w 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  0.1046
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.641
_refine_ls_extinction_coef       0.0819(12)
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0208P)^2^+1.2625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3882
_reflns_number_total             7320
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yo3008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3237.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019991
_cod_database_fobs_code          2019991