Controllable assembly over two CoII-based coordination polymers: structures and catalytic properties towards the alkene oxyalkylation reaction
Xu, Li-Mei; Wang, Qian; Zhang, Lin; Shen, Jin-Qiu; Chen, Xiao-Lu; Zhang, Jian-Yong; Liu, Zhen-Jiang; CrystEngComm 26 (2024) 6134–6142; doi:10.1039/D4CE00857J

data_7249365
_publ_section_title
;
 Controllable assembly over two CoII-based coordination polymers:
 structures and catalytic properties towards the alkene oxyalkylation
 reaction
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6134
_journal_page_last               6142
_journal_paper_doi               10.1039/D4CE00857J
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H33 Br2 Co3 N3 O13'
_chemical_formula_weight         1112.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.924(2)
_cell_length_b                   24.938(4)
_cell_length_c                   17.141(4)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3605
_cell_measurement_theta_min      2.8105
_cell_volume                     6307(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.4.0/2024-05-04 && APEX5 2023.9-4'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10753
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.440
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.342
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.068(32)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10753
_refine_ls_number_restraints     634
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                8057
_reflns_number_total             10753
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  3e-05
_twin_individual_twin_matrix_12  0.01457
_twin_individual_twin_matrix_13  -0.99271
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00045
_twin_individual_twin_matrix_23  0.00016
_twin_individual_twin_matrix_31  0.00015
_twin_individual_twin_matrix_32  0.99271
_twin_individual_twin_matrix_33  0.99606
_cod_data_source_file            d4ce00857j2.cif
_cod_data_source_block           mo_20240822a_0m_5_sq
_cod_depositor_comments
'Adding full bibliography for 7249365--7249366.cif.'
_cod_original_cell_volume        6307.4(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7249365
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.704
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              99412
_shelx_hkl_checksum              54992
_shelx_fab_checksum              98969