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_1565481
_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            'C26 H22 N2 O11 Zn2'
_chemical_formula_weight         669.20
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.983(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.593(9)
_cell_length_b                   16.576(5)
_cell_length_c                   18.963(6)
_cell_measurement_reflns_used    1608
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.31
_cell_measurement_theta_min      2.40
_cell_volume                     7975(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1029
_diffrn_reflns_av_unetI/netI     0.1558
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19366
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.7797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                3385
_reflns_number_total             7162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119296.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      'C2/c  '
_cod_database_code               1565481