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_7701774
_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
'C74 H71 Mn4 N4 O15 1+, B F4 1-, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C76 H77 B Cl4 F4 Mn4 N4 O16'
_chemical_formula_weight         1750.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-21 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.476(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2444(13)
_cell_length_b                   17.0667(17)
_cell_length_c                   16.6189(17)
_cell_measurement_reflns_used    13264
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      4.0252
_cell_volume                     3755.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36416
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         4.025
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 4325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.480(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         16171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+1.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                12610
_reflns_number_total             16171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03007g2.cif
_cod_data_source_block           shimizu111004b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7701774
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2013-4
_shelx_res_checksum              37324