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_4502207
_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            'C60 H40 N4 O12 Zn3'
_chemical_formula_weight         1205.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 91.739(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.321(3)
_cell_length_b                   10.609(3)
_cell_length_c                   25.816(7)
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.120
_cell_measurement_theta_min      2.490
_cell_volume                     3372.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16616
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.843
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2973
_reflns_number_total             5957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900579s_si_003.cif
_cod_data_source_block           Zn3(pbda)2(phen)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4502207