Crystal Structure of a μ-Phenolato-μ-oxido-bridged Dinuclear Manganese(III) Complex with Dinucleating Schiff-base Ligand Having Three Phenolate Groups
MIKURIYA, Masahiro; ONO, Sayuri; KOYAMA, Yoshiki; MITSUHASHI, Ryoji; TSUBOI, Motohiro; X-ray Structure Analysis Online 37 (2021) 3–5; doi:10.2116/xraystruct.37.3

data_1560271
_publ_section_title
;
 Crystal Structure of a \m-Phenolato-\m-oxido-bridged Dinuclear
 Manganese(III) Complex with Dinucleating Schiff-base Ligand Having Three
 Phenolate Groups
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_page_last               5
_journal_paper_doi               10.2116/xraystruct.37.3
_journal_volume                  37
_journal_year                    2021
_chemical_formula_moiety
'C27 H24 Cl2 Mn2 N7 O10, C6 H16 N, 2(C4 H8 O)'
_chemical_formula_sum            'C41 H56 Cl2 Mn2 N8 O12'
_chemical_formula_weight         1033.71
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.052(3)
_cell_length_b                   20.449(4)
_cell_length_c                   14.700(3)
_cell_measurement_reflns_used    27933
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      1.706
_cell_volume                     4524.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.706
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2926
_reflns_number_total             5336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            37_3_1.txt
_cod_data_source_block           MnSO121m_0ma
_cod_original_cell_volume        4524.5(16)
_cod_database_code               1560271
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              90711
_shelx_hkl_checksum              78676