Tetra- and dinuclear manganese complexes of xanthene-bridged O,N,O-Schiff bases with 3-hydroxypropyl or 2-hydroxybenzyl groups: ligand substitution at a triply bridging site.
Ogawa, Rina; Suzuki, Takayoshi; Hirotsu, Masakazu; Nishi, Noriyuki; Shimizu, Yuu; Sunatsuki, Yukinari; Teki, Yoshio; Kinoshita, Isamu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13622–13629; doi:10.1039/c9dt03007g

data_7701773
_publ_section_title
;
 Tetra- and dinuclear manganese complexes of xanthene-bridged O,N,O-Schiff
 bases with 3-hydroxypropyl or 2-hydroxybenzyl groups: ligand substitution
 at a triply bridging site.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13622
_journal_page_last               13629
_journal_paper_doi               10.1039/c9dt03007g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C70 H68 Mn2 N4 O10 2+, 2(Cl O4 1-), 2(C6 H14 O) 5(H2 O)'
_chemical_formula_sum            'C82 H106 Cl2 Mn2 N4 O25'
_chemical_formula_weight         1728.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-15
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.322(6)
_cell_angle_beta                 92.830(5)
_cell_angle_gamma                105.832(4)
_cell_formula_units_Z            1
_cell_length_a                   11.0476(15)
_cell_length_b                   13.524(2)
_cell_length_c                   15.220(3)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    188
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.18
_cell_volume                     2113.5(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3'
_computing_structure_refinement  'SHELXL Version 2014/7'
_computing_structure_solution    SIR2008
_diffrn_ambient_temperature      188
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.182
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1285P)^2^+0.8792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4693
_reflns_number_total             9616
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9dt03007g2.cif
_cod_data_source_block           ogawa160926
_cod_database_code               7701773
_shelx_res_checksum              4310