A Zn-tib porous framework sandwiched with Keggin Synthesis, structure, photocatalytic and luminescent properties
Zhang, Zhuanfang; Ma, Huiyuan; Pang, Haijun; Zhang, Chunjing; Chai, Dongfeng; Hou, Yan; Journal of Solid State Chemistry 258 (2018) 170–175; doi:10.1016/j.jssc.2017.09.022

data_1561234
_publ_section_title
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 A Zn-tib porous framework sandwiched with Keggin Synthesis, structure,
 photocatalytic and luminescent properties
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              170
_journal_page_last               175
_journal_paper_doi               10.1016/j.jssc.2017.09.022
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C30 H25 N12 Zn, Mo12 O40 P'
_chemical_formula_sum            'C30 H25 Mo12 N12 O40 P Zn'
_chemical_formula_weight         2441.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.680(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0992(13)
_cell_length_b                   22.497(2)
_cell_length_c                   22.589(2)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.34
_cell_measurement_theta_min      2.47
_cell_volume                     6146.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1148
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10801
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0763
_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^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2601
_reflns_number_gt                4669
_reflns_number_total             10801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-170.cif
_cod_data_source_block           123
_cod_depositor_comments
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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 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1561234