Three-Dimensional Metal(II)−Organic Coordination Polymers from Binuclear, Trinuclear, and Polynuclear Clusters Bridged byp-Benzenediacrylates: Syntheses, Topologies, Photosensitive Properties, and Hydrogen Uptake
Huang, Kun-Lin; Liu, Xi; Li, Ji-Kun; Ding, Yan-Wei; Chen, Xin; Zhang, Ming-Xing; Xu, Xiao-Bo; Song, Xiao-Jun; Crystal Growth & Design 10 (2010) 1508–; doi:10.1021/cg900579s

data_4502206
_publ_section_title
;
 Three-Dimensional Metal(II)&#x2212;Organic Coordination Polymers from
 Binuclear, Trinuclear, and Polynuclear Clusters Bridged
 byp-Benzenediacrylates: Syntheses, Topologies, Photosensitive Properties,
 and Hydrogen Uptake
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1508
_journal_paper_doi               10.1021/cg900579s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C48 H34 Cd2 N4 O9'
_chemical_formula_weight         1035.61
_chemical_name_systematic
; 
 ? 
;
_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                 101.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0351(10)
_cell_length_b                   23.458(2)
_cell_length_c                   15.7276(16)
_cell_measurement_temperature    298(2)
_cell_volume                     3985.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20003
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.626
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+8.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5580
_reflns_number_total             7023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900579s_si_002.cif
_cod_data_source_block           '[Cd2(pbda)2(phen)2](H2O)'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502206