A Novel Metal−Organic Framework with the Diamondoid Topology Constructed from Pentanuclear Zinc−Carboxylate Clusters
Fang, Qian-Rong; Zhu, Guang-Shan; Jin, Zhao; Xue, Ming; Wei, Xiao; Wang, De-Jun; Qiu, Shi-Lun; Crystal Growth & Design 7 (2007) 1035–; doi:10.1021/cg060829a

data_4504120
_publ_section_title
;
 A Novel Metal&#x2212;Organic Framework with the Diamondoid Topology
 Constructed from Pentanuclear Zinc&#x2212;Carboxylate Clusters
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1035
_journal_paper_doi               10.1021/cg060829a
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C66 H56 N2 O24 Zn5'
_chemical_formula_sum            'C66 H56 N2 O24 Zn5'
_chemical_formula_weight         1587.98
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.829(3)
_cell_length_b                   40.672(8)
_cell_length_c                   18.528(4)
_cell_measurement_temperature    293(2)
_cell_volume                     9085(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.00cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                3671
_reflns_number_total             7994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060829asi20061122_044527.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        9086(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504120