<i>trans</i>-Hydroxotris(isothiocyanato)bis(triphenylphosphine)rhenium(IV) Methanol Solvate
Hübener, R.; Abram, U.; Strähle, J.; Acta Crystallographica Section C 51 (1995) 876–878; doi:10.1107/S0108270194008498

data_2003467
_publ_section_title
;
 <i>trans</i>-Hydroxotris(isothiocyanato)bis(triphenylphosphine)rhenium(IV)
 Methanol Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              876
_journal_page_last               878
_journal_paper_doi               10.1107/S0108270194008498
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Re (OH) (NCS)3 (PC18H15 P)2 ],CH4 O'
_chemical_formula_sum            'C40 H35 N3 O2 P2 Re S3'
_chemical_formula_weight         934.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 107.74(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.976(4)
_cell_length_b                   29.601(6)
_cell_length_c                   14.189(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     3991(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10287
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.3518
_exptl_absorpt_correction_T_max  1.2938
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       6.5446E-9
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.286
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9719
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          6797
_reflns_number_total             9901
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ka1086.cif
_cod_data_source_block           ka1086a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3990.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H35 N3 O2 P2 Re1 S3'
_cod_database_code               2003467