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_7701775
_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         'C86 H64 Mn2 N4 O10, 2.6(C7 H8), 4.7(H2 O)'
_chemical_formula_sum            'C104.2 H94.2 Mn2 N4 O14.7'
_chemical_formula_weight         1747.51
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-20 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.3689(9)
_cell_length_b                   27.3689(9)
_cell_length_c                   12.0350(5)
_cell_measurement_reflns_used    15979
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.4468
_cell_measurement_theta_min      3.0689
_cell_volume                     9014.9(6)
_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      133
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            97041
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.173
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3660
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10238
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1072P)^2^+10.6532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9470
_reflns_number_total             10238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03007g2.cif
_cod_data_source_block           nishi140908e
_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_cell_volume        9014.9(7)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C104.20 H94.20 Mn2 N4 O14.70'
_cod_database_code               7701775
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2013-4
_shelx_res_checksum              87154