Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese(III) hexacyanooctaselenidorhenate(III) tridecahydrate
Park, Seon-Mi; Kim, Sehye; Lough, Alan J.; Kim, Sung-Jin; Kim, Youngmee; Acta Crystallographica Section E 59 (2003) m276–m279; doi:10.1107/S1600536803008547

data_2201911
_publ_section_title
;Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese(III)
 hexacyanooctaselenidorhenate(III) tridecahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m276
_journal_page_last               m279
_journal_paper_doi               10.1107/S1600536803008547
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Mn (C1 H4 O1)2 (C44 H20 Cl8 N4)]4 [Re6 Se8 (C N)6], 13H2 O'
_chemical_formula_moiety
'4C46 H28 Cl8 Mn N4 O2 1+, C6 N6 Re6 Se8 4-, 13H2 O'
_chemical_formula_sum            'C190 H138 Cl32 Mn4 N22 O21 Re6 Se8'
_chemical_formula_weight         6168.26
_chemical_name_systematic
;Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese
hexacyanooctaselenidorhenium
 tridecahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.329(7)
_cell_angle_beta                 93.926(7)
_cell_angle_gamma                95.828(7)
_cell_formula_units_Z            1
_cell_length_a                   18.4091(2)
_cell_length_b                   18.6585(2)
_cell_length_c                   19.8406(3)
_cell_measurement_reflns_used    149247
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.6
_cell_volume                     6131.8(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2002)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71313
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.740
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1995)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             2966
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.389
_refine_diff_density_min         -3.558
_refine_ls_extinction_coef       0.00120(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         27876
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0721P)^2^+88.9226P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                20976
_reflns_number_total             27876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2201911
_cod_database_fobs_code          2201911