The first pyridyl <i>N</i>,<i>N</i>'-coordinated di-2-pyridyl ketone oxime, <i>fac</i>-tricarbonylchloro(di-2-pyridyl ketone oxime)rhenium(I) dimethyl sulfoxide solvate
Bakir, Mohammed; Acta Crystallographica Section C 57 (2001) 1154–1156; doi:10.1107/S0108270101009593

data_2012250
_publ_section_title
;
 The first pyridyl <i>N</i>,<i>N</i>'-coordinated di-2-pyridyl ketone
 oxime, <i>fac</i>-tricarbonylchloro(di-2-pyridyl ketone
 oxime)rhenium(I) dimethyl sulfoxide solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1154
_journal_page_last               1156
_journal_paper_doi               10.1107/S0108270101009593
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re Cl (C11 H9 N2 O) (C O)3] , C2 H6 O S'
_chemical_formula_moiety         'C14 H9 Cl N3 O4 Re , C2 H6 O S'
_chemical_formula_sum            'C16 H15 Cl N3 O5 Re S'
_chemical_formula_weight         583.02
_chemical_name_common            fac-Re(CO)3~dpk.oxime)Cl.dmso
_chemical_name_systematic
;
fac-tricarbonylchloro(di-2-pyridyl ketone oxime)rhenium(I)
dimethyl sulfoxide solvate
;
_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           SHELXL97
_cell_angle_alpha                103.807(12)
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                103.09(5)
_cell_formula_units_Z            2
_cell_length_a                   9.257(6)
_cell_length_b                   10.483(2)
_cell_length_c                   10.6838(17)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      4.94
_cell_volume                     974.7(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.510
_exptl_absorpt_correction_T_max  .272
_exptl_absorpt_correction_T_min  .213
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                3207
_reflns_number_total             3399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1636.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               2012250
_cod_database_fobs_code          2012250