Four congenetic zinc(II) MOFs from delicate solvent-regulated strategy: Structural diversities and fluorescent properties
Wen, Gui-Lin; Liu, Bo; Liu, Dao-Fu; Wang, Feng-Wu; Li, Li; Zhu, Liang; Song, Dong-Mei; Huang, Chao-Xiu; Wang, Yao-Yu; Inorganica Chimica Acta 502 (2020) 119296–; doi:10.1016/j.ica.2019.119296

data_1565479
_publ_section_title
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 Four congenetic zinc(II) MOFs from delicate solvent-regulated strategy:
 Structural diversities and fluorescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119296
_journal_paper_doi               10.1016/j.ica.2019.119296
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C42 H19 N2 O16 Zn2'
_chemical_formula_weight         938.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.789(7)
_cell_angle_beta                 106.877(7)
_cell_angle_gamma                90.060(7)
_cell_formula_units_Z            2
_cell_length_a                   13.707(6)
_cell_length_b                   14.229(6)
_cell_length_c                   15.229(7)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.79
_cell_volume                     2826(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16879
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         2.155
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11030
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                7479
_reflns_number_total             11030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119296.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1565479