Construction of a series of metal-directed MOFs to explore their physical and chemical properties
Akhtar, Sohel; Singha, Pabitra; De, Avik; Das, Krishna Sundar; Saha, Sayan; Bala, Sukhen; Mondal, Raju; New Journal of Chemistry 45 (2021) 6438–6449; doi:10.1039/D0NJ03424J

data_7060444
_publ_section_title
;
 Construction of a series of metal-directed MOFs to explore their physical
 and chemical properties
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6438
_journal_page_last               6449
_journal_paper_doi               10.1039/D0NJ03424J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C78 H63 N18 Ni3 O12'
_chemical_formula_weight         1620.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.355(2)
_cell_angle_beta                 112.7570(10)
_cell_angle_gamma                92.171(2)
_cell_formula_units_Z            2
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_cell_length_b                   17.0749(9)
_cell_length_c                   17.2622(9)
_cell_measurement_reflns_used    10961
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.097
_cell_measurement_theta_min      2.392
_cell_volume                     3619.3(3)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.181
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.181
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.181
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.122
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.850
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_exptl_absorpt_correction_T_min  0.65884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), wR2(int)=0.1562 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
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_refine_diff_density_min         -1.395
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_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         21005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11321
_reflns_number_total             21005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03424j2.cif
_cod_data_source_block           mo_PROBHATTRC160519_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060438--7060444.cif.
;
_cod_original_cell_volume        3619.2(3)
_cod_database_code               7060444
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27927