In situ conversion of MOG to crystalline MOF: A case study on solvent-dependent gelation and crystallization
Garai, Abhijit; Goswami, Anindita; Biradha, Kumar; Chemical Communications  (2022) –; doi:10.1039/D2CC04724A

data_7130705
_publ_section_title
;
 In situ conversion of MOG to crystalline MOF: A case study on
 solvent-dependent gelation and crystallization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04724A
_journal_year                    2022
_chemical_formula_sum            'C20 H25 N3 O22 Zn3'
_chemical_formula_weight         855.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.013(3)
_cell_length_b                   11.4171(16)
_cell_length_c                   11.6725(17)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.404
_cell_measurement_theta_min      3.107
_cell_volume                     2933.6(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_av_unetI/netI     0.2009
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12212
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         3.107
_exptl_absorpt_coefficient_mu    2.536
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       'Rectangular shape'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
;
 Flack x determined using 656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.688
_reflns_number_gt                2537
_reflns_number_total             5064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04724a2.cif
_cod_data_source_block           kbag067
_cod_database_code               7130705
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44083
_shelx_hkl_checksum              55257