Metal-mediated tunability of MOF-based optical modulator
Milichko, Valentin; Kulachenkov, Nikita; Orlioglo, Bogdan; Vasilyev, Evgene S.; Povarov, Svyatoslav; Agafontsev, Alexander; Bachinin, Semen; Shipilovskikh, Sergei; Lunev, Artem; Samsonenko, Denis G.; Fedin, Vladimir P.; Kovalenko, Konstantin A.; Chemical Communications  (2023) –; doi:10.1039/D3CC02180G

data_7131897
_publ_section_title
;
 Metal-mediated tunability of MOF-based optical modulator
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02180G
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C40 H44 Co N4 O5'
_chemical_formula_weight         719.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8388(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6588(3)
_cell_length_b                   9.30808(16)
_cell_length_c                   28.8554(6)
_cell_measurement_reflns_used    16253
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.10
_cell_volume                     3649.56(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33497
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.048(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         18794
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                16747
_reflns_number_total             18794
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9594\% 
around [0.00 -0.00 1.00] (reciprocal) or [0.21 0.00 0.98] (direct)
;
_cod_data_source_file            d3cc02180g2.cif
_cod_data_source_block           bog098
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7131897
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              77420
_shelx_hkl_checksum              97786