A novel style of 2D Hofmann-type coordination polymer incorporated trigonal prismatic coordination geometry with bidentate co-ligands.
Imamura, Yuki; Yoshino, Haruka; Le Ouay, Benjamin; Ohtani, Ryo; Ohba, Masaaki; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3970–3974; doi:10.1039/d3dt03914e

data_7714999
_publ_section_title
;
 A novel style of 2D Hofmann-type coordination polymer incorporated
 trigonal prismatic coordination geometry with bidentate co-ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3970
_journal_page_last               3974
_journal_paper_doi               10.1039/d3dt03914e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C16 H11 Cr Mn N7'
_chemical_formula_weight         408.240
_chemical_name_common            MnCr_dmbpy
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3053(7)
_cell_length_b                   7.2469(2)
_cell_length_c                   17.0304(9)
_cell_measurement_temperature    100
_cell_volume                     1765.53(14)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Imaging plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.138000
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_type              'SAGA-LS BL15'
_exptl_crystal_density_diffrn    1.5359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             820.00
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0150
_pd_meas_2theta_range_max        50.0000
_pd_meas_2theta_range_min        5.0000
_pd_meas_number_of_points        3001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0150
_pd_proc_2theta_range_max        50.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_prof_R_factor        0.00646
_pd_proc_ls_prof_wR_expected     0.06045
_pd_proc_ls_prof_wR_factor       0.00868
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.1436
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.00589
_refine_ls_R_Fsqd_factor         0.00747
_refine_ls_R_I_factor            0.01064
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d3dt03914e2.cif
_cod_data_source_block           MnCr_dmbpy
_cod_depositor_comments
'Adding full bibliography for 7714998--7714999.cif.'
_cod_original_cell_volume        1765.5(1)
_cod_original_formula_sum        'C16 H11 Cr N7 Mn'
_cod_database_code               7714999