Two chiral Zn(ii) metal‒organic frameworks with dinuclear Zn2(COO)3 secondary building units: a 2-D (6,3) net and a 3-D 3-fold interpenetrating (3,5)-connected network
Han, Zheng-Bo; Liang, Yan-Fang; Zhou, Ming; Zhang, Ya-Ru; Li, Li; Tong, Jian; CrystEngComm 14 (2012) 6952–; doi:10.1039/c2ce25430a

data_7238487
_publ_section_title
;
 Two chiral Zn(ii) metal--organic frameworks with dinuclear Zn2(COO)3
 secondary building units: a 2-D (6,3) net and a 3-D 3-fold
 interpenetrating (3,5)-connected network
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6952
_journal_paper_doi               10.1039/c2ce25430a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C85 H110 N12 O20 Zn2'
_chemical_formula_weight         1750.64
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.965(3)
_cell_length_b                   23.965(3)
_cell_length_c                   26.192(6)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.96
_cell_measurement_theta_min      2.30
_cell_volume                     13027(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18297
_diffrn_reflns_theta_full        13.07
_diffrn_reflns_theta_max         13.07
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.8139
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2790
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0739
_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^)+(0.1492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                1902
_reflns_number_total             2318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25430a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P6(1)
_cod_original_formula_sum        'C85 H110 Zn2 N12 O20'
_cod_database_code               7238487