Effect of ligand substituents and tuning the spin-state switching in manganese(iii) complexes.
Ghosh, Subrata; Bagchi, Sukanya; Kamilya, Sujit; Mondal, Abhishake; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4634–4642; doi:10.1039/d1dt00284h

data_7706709
_publ_section_title
;
 Effect of ligand substituents and tuning the spin-state switching in
 manganese(iii) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4634
_journal_page_last               4642
_journal_paper_doi               10.1039/d1dt00284h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C46 H40 B Br4 Mn N4 O2'
_chemical_formula_weight         1066.21
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8559(9)
_cell_length_b                   22.7886(15)
_cell_length_c                   14.2271(9)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      1.77
_cell_volume                     4306.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2018
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77015
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.692
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.061
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 1746 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2267
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4978
_reflns_number_total             13252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00284h2.cif
_cod_data_source_block           Complex3_240K
_cod_depositor_comments
;
Adding full bibliography for 7706708--7706712.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H80 B2 Br8 Mn2 N8 O4'
_cod_original_formula_weight         2132.42
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7706709
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              23073
_shelx_hkl_checksum              51529