<i>catena</i>-Poly[[bis(dimethylammonium) [cadmate(II)-bis(μ-1,1':4',1''-terphenyl-3,3''-dicarboxylato)]] dimethylformamide disolvate]
Park, Sang-Wook; Gu, Ja-Min; Kim, Youngmee; Huh, Seong; Acta Crystallographica Section E 67 (2011) m71–; doi:10.1107/S1600536810051366

data_2228811
_publ_section_title
;
 <i>catena</i>-Poly[[bis(dimethylammonium)
 [cadmate(II)-bis(\m-1,1':4',1''-terphenyl-3,3''-dicarboxylato)]]
 dimethylformamide disolvate]
;
_journal_coeditor_code           LH5182
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m71
_journal_paper_doi               10.1107/S1600536810051366
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C2 H8 N)2 [Cd (C20 H12 O4)2], 2C3 H7 N O'
_chemical_formula_moiety
'2(C2 H8 N +), C40 H24 Cd O8 2-, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H54 Cd N4 O10'
_chemical_formula_weight         983.37
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(dimethylammonium)
[cadmate(II)-bis(\m-1,1':4',1''-terphenyl-3,3''-dicarboxylato)]]
dimethylformamide disolvate]
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.525(4)
_cell_length_b                   9.3267(13)
_cell_length_c                   20.580(3)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.32
_cell_volume                     4972.2(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13515
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2861
_reflns_number_total             4888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5182.cif
_cod_data_source_block           I
_cod_original_cell_volume        4972.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228811
_cod_database_fobs_code          2228811