Isothiocyanato Complexes of Rhenium. V. <i>trans</i>-Bis(isothiocyanato)(methoxy)(phenylimido)bis(triphenylphosphine)rhenium(V)
Hübener, R.; Abram, U.; Strähle, J.; Acta Crystallographica Section C 51 (1995) 1284–1286; doi:10.1107/S0108270195000564

data_2003674
_publ_section_title
;Isothiocyanato Complexes of Rhenium. V.
 <i>trans</i>-Bis(isothiocyanato)(methoxy)(phenylimido)bis(triphenylphosphine)rhenium(V)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1284
_journal_page_last               1286
_journal_paper_doi               10.1107/S0108270195000564
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C45 H38 N3 O P2 Re S2'
_chemical_formula_weight         941.1
_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_type_scat_source           IntTabIV
_cell_angle_alpha                93.89(3)
_cell_angle_beta                 99.92(3)
_cell_angle_gamma                102.28(3)
_cell_formula_units_Z            2
_cell_length_a                   10.216(6)
_cell_length_b                   13.236(6)
_cell_length_c                   15.534(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     2009.8(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            8863
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.2795
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       lozenge
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.331
_refine_ls_extinction_coef       2.1928E-9
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.305
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8096
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          6174
_reflns_number_total             8096
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            jz1024.cif
_cod_data_source_block           jz1024a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' 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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2009.7(17)
_cod_database_code               2003674