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_4319005
_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_structural     '[C60 H94 Cr2 O8 S2], 8 MeOH'
_chemical_formula_sum            'C68 H126 Cr2 O16 S2'
_chemical_formula_weight         1367.81
_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                82.99(1)
_cell_angle_beta                 86.35(1)
_cell_angle_gamma                87.86(1)
_cell_formula_units_Z            1
_cell_length_a                   11.3458(9)
_cell_length_b                   12.9930(10)
_cell_length_c                   13.5770(10)
_cell_measurement_reflns_used    6855
_cell_measurement_temperature    100(2)
_cell_volume                     1981.6(3)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '200 images at 2 deg. in \w and 180 sec.'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18367
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         10271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_obs          0.0683
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+3.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1986
_refine_ls_wR_factor_obs         0.1730
_reflns_number_observed          7606
_reflns_number_total             10362
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0204068_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
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^)+(0.0814P)^2^+3.3147P] 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^)+(0.0814P)^2^+3.3147P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319005