Luminescent metal organic frameworks for sensing and gas adsorption studies
Verma, Pankaj; Singh, Udai P.; Butcher, Ray J.; CrystEngComm 21 (2019) 5470–; doi:10.1039/C9CE00732F

data_7233405
_publ_section_title
;
 Luminescent metal organic frameworks for sensing and gas adsorption
 studies
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5470
_journal_paper_doi               10.1039/C9CE00732F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C576 H720 N48 O248 Zn56'
_chemical_formula_sum            'C72 H90 N6 O31 Zn7'
_chemical_formula_weight         1993.08
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-06 deposited with the CCDC.    2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   43.6114(18)
_cell_length_c                   43.6114(18)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.29
_cell_volume                     82947(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1901
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            290540
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.267
_diffrn_reflns_theta_min         2.642
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             16352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.599
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3648
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.695
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.1448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3452
_refine_ls_wR_factor_ref         0.4833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1809
_reflns_number_total             3648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00732f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7233404--7233405.cif.'
_cod_original_cell_volume        82947(10)
_cod_database_code               7233405
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93297
_shelx_fab_checksum              14334