The Methanol-Methanolate CH3OH...OCH3-Bridging Ligand: Tuning of Exchange Coupling by Hydrogen Bonds in Dimethoxo-Bridged Dichromium(III) Complexes
Tapan Kanti Paine; Thomas Weyhermüller; Karl Wieghardt; Phalguni Chaudhuri; Inorganic Chemistry 41 (2002) 6538–6540; doi:10.1021/ic0204068

data_4319003
_publ_section_title
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 The Methanol-Methanolate CH3OH...OCH3-Bridging Ligand: Tuning of Exchange
 Coupling by Hydrogen Bonds in Dimethoxo-Bridged Dichromium(III) Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6538
_journal_page_last               6540
_journal_paper_doi               10.1021/ic0204068
_journal_volume                  41
_journal_year                    2002
_chemical_formula_analytical     '[C60 H94 Cr2 O8 Se2] ,8 CH3OH'
_chemical_formula_sum            'C68 H126 Cr2 O16 Se2'
_chemical_formula_weight         1461.61
_chemical_name_systematic
;
  ?
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                82.59(1)
_cell_angle_beta                 86.84(1)
_cell_angle_gamma                87.92(1)
_cell_formula_units_Z            1
_cell_length_a                   11.3263(9)
_cell_length_b                   13.1581(9)
_cell_length_c                   13.6913(9)
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    100(2)
_cell_volume                     2019.5(3)
_computing_cell_refinement       'Siemens SAINT 5'
_computing_data_collection       'Siemens SAINT 5'
_computing_data_reduction        'Siemens Saint 5'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w-scan, 0.3 deg./frame'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21940
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13099
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         -0.042
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1247
_refine_ls_wR_factor_obs         0.1150
_reflns_number_observed          9173
_reflns_number_total             13113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0204068_1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2019.5(2)
_cod_database_code               4319003