Two-dimensional metal-organic frameworks (MOFs) constructed from heterotrinuclear coordination units and 4,4'-biphenyldicarboxylate ligands.
Wang, Yonghui; Bredenkötter, Björn; Rieger, Bernhard; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003)  (2007) 689–696; doi:10.1039/b609733b

data_7004829
_publ_section_title
;
 Two-dimensional metal-organic frameworks (MOFs) constructed from
 heterotrinuclear coordination units and 4,4'-biphenyldicarboxylate
 ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              689
_journal_page_last               696
_journal_paper_doi               10.1039/b609733b
_journal_year                    2007
_chemical_formula_moiety         'C48 H38 N2 Ni O14 Zn2, 4(C3 H7 N O)'
_chemical_formula_sum            'C60 H66 N6 Ni O18 Zn2'
_chemical_formula_weight         1348.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.670(2)
_cell_length_b                   14.742(3)
_cell_length_c                   19.391(4)
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.1
_cell_volume                     3259.6(12)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24998
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             1400
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2515
_reflns_number_gt                3708
_reflns_number_total             6008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609733b.txt
_cod_data_source_block           wan588
_cod_original_cell_volume        3259.5(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004829