Structural polymorphism and luminescence properties of zinc(ii) and cobalt(ii) MOFs with rigid and flexible ligands
Burlak, Pavel V.; Samsonenko, Denis G.; Kovalenko, Konstantin A.; Fedin, Vladimir P.; CrystEngComm 26 (2024) 5039–5045; doi:10.1039/D4CE00573B

data_7249228
_publ_section_title
;
 Structural polymorphism and luminescence properties of zinc(ii) and
 cobalt(ii) MOFs with rigid and flexible ligands
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5039
_journal_page_last               5045
_journal_paper_doi               10.1039/D4CE00573B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C19 H19 N5 O6 Zn'
_chemical_formula_weight         478.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-27 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6280(6)
_cell_length_b                   15.8038(8)
_cell_length_c                   15.6293(14)
_cell_measurement_reflns_used    2571
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.19
_cell_volume                     4354.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     35.00  76.00   0.25   90.00    --  -16.22 178.00-120.00  164
  2  \w    -39.00  74.00   0.25   90.00    --  -16.22  77.00 -90.00  452
  3  \w    -99.00 -45.00   0.25   90.00    --  -16.22  19.00 -60.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8300
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         2.578
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       stick
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0848P)^2^+11.5789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1674
_reflns_number_total             2061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00573b2.cif
_cod_data_source_block           bp395-1
_cod_depositor_comments
'Adding full bibliography for 7249228--7249230.cif.'
_cod_database_code               7249228
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              71169