Three Novel Isomeric Zinc Metal-Organic Frameworks from a Tetracarboxylate Linker
Yun-Xia Hu; Hai-Bo Ma; Bo Zheng; Wen-Wei Zhang; Shengchang Xiang; Lu Zhai; Li-Feng Wang; Banglin Chen; Xiao-Ming Ren; Junfeng Bai; Inorganic Chemistry 51 (2012) 7066–7074; doi:10.1021/ic202085j

data_4329594
_publ_section_title
;
 Three Novel Isomeric Zinc Metal-Organic Frameworks from a
 Tetracarboxylate Linker
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7066
_journal_page_last               7074
_journal_paper_doi               10.1021/ic202085j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Zn2(C18H6O8)(H2O)2
_chemical_formula_sum            'C18 H10 O10 Zn2'
_chemical_formula_weight         517.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           134
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2089(12)
_cell_length_b                   17.2089(12)
_cell_length_c                   28.523(4)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.486
_cell_measurement_theta_min      2.199
_cell_volume                     8447.0(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3069
_reflns_number_total             4350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202085j_si_002_3.cif
_cod_data_source_block           2
_cod_original_cell_volume        8446.9(15)
_cod_original_sg_symbol_H-M      'P 42/n n m'
_cod_database_code               4329594