Biphase synthesis of a one-dimensional coordination polymer based on a dinuclear Cd^II^ secondary building unit and a novel semi-rigid dicarboxylate
Zhang, Xiaolai; Ying, Weiyong; Acta Crystallographica Section C 68 (2012) m333–m335; doi:10.1107/S0108270112044587

data_2018700
_publ_section_title
;
 Biphase synthesis of a one-dimensional coordination polymer based on a
 dinuclear Cd^II^ secondary building unit and a novel semi-rigid
 dicarboxylate
;
_journal_coeditor_code           EM3052
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m333
_journal_page_last               m335
_journal_paper_doi               10.1107/S0108270112044587
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C25 H22 O4) (C5 H5 N) (H2 O)]'
_chemical_formula_moiety         'C30 H29 Cd N O5'
_chemical_formula_sum            'C30 H29 Cd N O5'
_chemical_formula_weight         595.94
_chemical_name_systematic
;
<i>catena</i>-poly[[aquapyridinecadmium(II)]\m~3~-{4,4'-[(2,4,6-trimethyl-
1,3-phenylene)bis(methylene)]dibenzoato}]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.058(4)
_cell_length_b                   5.9102(5)
_cell_length_c                   24.142(2)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      53.618
_cell_measurement_theta_min      4.538
_cell_volume                     5309.7(8)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14990
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0287P)^2^+1.6485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4415
_reflns_number_total             6029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3052.cif
_cod_data_source_block           I
_cod_original_cell_volume        5309.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018700
_cod_database_fobs_code          2018700