Unusual Reactivity of the {ReVO}3+ Core: Syntheses and Characterization of Novel Rhenium Halide Complexes with N-Methyl-o-diaminobenzene
Lihui Wei; John W. Babich; Jon Zubieta; Inorganic Chemistry 43 (2004) 6445–6454; doi:10.1021/ic049372p

data_4311675
_publ_contact_author
;
Dr Steven J. Rettig
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver
BC
Canada V6T 1Z1
;
_publ_contact_author_email       xtal@xray1.chem.ubc.ca
_publ_contact_author_fax         604-822-2847
_publ_contact_author_phone       604-822-4865
_publ_section_title
;
 Unusual Reactivity of the {ReVO}3+ Core: Syntheses and Characterization
 of Novel Rhenium Halide Complexes with N-Methyl-o-diaminobenzene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6445
_journal_page_last               6454
_journal_paper_doi               10.1021/ic049372p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_iupac
'[Re Cl4 (C18 H15 P)2]0.86, [Re Cl3 O(C18 H15 P)2]0.14'
_chemical_formula_moiety
'0.86(C36 H30 Cl4 P2 Re), 14(C36 H30 Cl3 O P2 Re)'
_chemical_formula_sum            'C36 H30 Cl3.86 O0.14 P2 Re'
_chemical_formula_weight         849.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.130(10)
_cell_angle_beta                 92.420(10)
_cell_angle_gamma                64.940(10)
_cell_formula_units_Z            3
_cell_length_a                   14.204(2)
_cell_length_b                   16.381(3)
_cell_length_c                   11.878(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      12.6
_cell_volume                     2489.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF (Beurskens et al, 1994)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18631
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.10
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   \y-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1253.10
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.60
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       1.0E-8(2)
_refine_ls_extinction_method
'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_hydrogen_treatment    'H atoms riding with C---H 0.98\%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8572
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          8572
_reflns_number_total             18002
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ic049372psi20040712_033503.cif
_cod_data_source_block           fg1149
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_formula_sum        'C36 H30 Cl3.86 O0.14 P2 Re '
_cod_database_code               4311675