<i>cis</i>-Dicarbonyl(hydroxydi-2-pyridylmethanolato-κ^3^<i>N</i>,<i>O</i>,<i>N</i>')(triphenylphosphine-κ<i>P</i>)rhenium(I) dimethyl sulfoxide hemisolvate
Bakir, Mohammed; Hassan, Ishmael; Acta Crystallographica Section E 60 (2004) m1966–m1969; doi:10.1107/S160053680403034X

data_2204712
_publ_section_title
;<i>cis</i>-Dicarbonyl(hydroxydi-2-pyridylmethanolato-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')(triphenylphosphine-\k<i>P</i>)rhenium(I)
 dimethyl sulfoxide hemisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1966
_journal_page_last               m1969
_journal_paper_doi               10.1107/S160053680403034X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Re (C O)2 (C18 H15 P) (C11 H9 N2 O2)] , 0.5C2 H6 O S'
_chemical_formula_moiety         'C31 H24 N2 O4 P Re , 0.5C2 H6 O S'
_chemical_formula_sum            'C32 H27 N2 O4.5 P Re S0.5'
_chemical_formula_weight         744.77
_chemical_name_common            '[cis-Re(CO)~2~(PPh~3~)(dpkO,OH)].0.5dmso'
_chemical_name_systematic
;
cis-Tris(carbonyl-\kC)(triphenylphosphine-\kP)[hydroxytris(2-pyridyl)
methanolato-\k^3^N,O,N']rhenium(I)]
dimethyl sulfoxide hemisolvate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.127(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.336(2)
_cell_length_b                   16.5870(19)
_cell_length_c                   21.125(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.64
_cell_measurement_theta_min      1.94
_cell_volume                     6073.4(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS in SHELXTL (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XSCANS and PLATON (Spek, 2004)'
_computing_publication_material  XSCANS
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12608
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.129
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (XSCANS in SHELXTL; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+7.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                8772
_reflns_number_total             10614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204712
_cod_database_fobs_code          2204712