Chlorobis[2-(diphenylphosphino)phenolato-<i>O</i>,<i>P</i>]oxorhenium(V)
Loiseau, F.; Lucchese, Y.; Dartiguenave, M.; Bélanger-Gariépy, F.; Beauchamp, A. L.; Acta Crystallographica Section C 52 (1996) 1968–1971; doi:10.1107/S0108270196004106

data_2005244
_publ_contact_author
;
    Dr Andr\'e L. Beauchamp
    D\'epartement de Chimie
    Universit\'e de Montr\'eal
    C.P. 6128, Succ. Centre-ville
    Montr\'eal, Qu\'ebec
    Canada H3C 3J7
;
_publ_section_title
;
 Chlorobis[2-(diphenylphosphino)phenolato-<i>O</i>,<i>P</i>]oxorhenium(V)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1968
_journal_page_last               1971
_journal_paper_doi               10.1107/S0108270196004106
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C36 H28 Cl O3 P2 Re'
_chemical_formula_iupac          '[Re Cl O (C18 H14 O P)2]'
_chemical_formula_moiety         'C36 H28 Cl O3 P2 Re'
_chemical_formula_sum            'C36 H28 Cl O3 P2 Re'
_chemical_formula_weight         792.18
_chemical_name_systematic
;
(OC-6-2'3'-C)-Chlorobis[2-(diphenylphosphino)phenolato]oxorhenium(V)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'SHELXL93 (Sheldrick,1993)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.223(3)
_cell_length_b                   14.096(3)
_cell_length_c                   21.454(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     3091.6(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRC-2, NRC-2A (Ahmed, Hall, Pippy & Huber, 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson (1976); NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22362
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        9.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    9.51
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            khaki
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.963
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.033(10)
_refine_ls_extinction_coef       0.000211(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.740
_refine_ls_goodness_of_fit_obs   0.781
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.93\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.740
_refine_ls_restrained_S_obs      0.781
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0650
_refine_ls_wR_factor_obs         0.0625
_reflns_number_observed          4936
_reflns_number_total             5871
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1173.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/\s^2^(Fo^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^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3092(2)
_cod_database_code               2005244