Construction of metal‒organic coordination networks with various metal-linker secondary building units: structures and properties
Huang, Yong-Qing; Wan, Yi; Chen, Huai-Ying; Wang, Yang; Zhao, Yue; Xiao, Xin-Feng; New J. Chem. 40 (2016) 7587–; doi:10.1039/C6NJ01231K

data_7055675
_publ_section_title
;
 Construction of metal--organic coordination networks with various
 metal-linker secondary building units: structures and properties
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7587
_journal_paper_doi               10.1039/C6NJ01231K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C14 H6 N2 O8 Zn2'
_chemical_formula_sum            'C14 H6 N2 O8 Zn2'
_chemical_formula_weight         460.95
_chemical_name_systematic
; 
 [Zn2(oPDA)2] 
;
_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
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.938(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.057(7)
_cell_length_b                   14.017(7)
_cell_length_c                   16.702(9)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.27
_cell_volume                     3231(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart ApecII CCD diffractometer'
_diffrn_measurement_method       '\w and \f'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10867
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.7730
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(1997)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.5757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2277
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01231k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055675--7055677.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7055675