The optical sensor <i>fac</i>-tricarbonylchloro(di-2-pyridylmethanone <i>p</i>-nitrophenylhydrazone)rhenium(I) dimethyl sulfoxide solvate
Bakir, Mohammed; Acta Crystallographica Section C 57 (2001) 1371–1373; doi:10.1107/S0108270101013890

data_2012363
_publ_section_title
;
 The optical sensor <i>fac</i>-tricarbonylchloro(di-2-pyridylmethanone
 <i>p</i>-nitrophenylhydrazone)rhenium(I) dimethyl sulfoxide solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1371
_journal_page_last               1373
_journal_paper_doi               10.1107/S0108270101013890
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re Cl (C17 H13 N5 O2) (C O)3], C2 H6 O S'
_chemical_formula_moiety         'C20 H13 Cl N5 O5 Re, C2 H6 O S'
_chemical_formula_sum            'C22 H19 Cl N5 O6 Re S'
_chemical_formula_weight         703.13
_chemical_name_common            fac-Re(CO)~3~(dpknph)Cl.dmso
_chemical_name_systematic
;
fac-Tricarbonylchloro(di-2-pyridylmethanone p-nitrophenylhydrazone)rhenium(I)
dimethyl sulfoxide solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.408(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.104(2)
_cell_length_b                   14.486(2)
_cell_length_c                   18.962(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      10.65
_cell_volume                     5192.0(11)
_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, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_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     .71073
_diffrn_reflns_av_R_equivalents  .0266
_diffrn_reflns_av_sigmaI/netI    .0328
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.910
_exptl_absorpt_correction_T_max  .188
_exptl_absorpt_correction_T_min  .157
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .34
_refine_diff_density_max         .372
_refine_diff_density_min         -.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          .0335
_refine_ls_R_factor_gt           .0266
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.026P)^2^+8.0P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0607
_refine_ls_wR_factor_ref         .0641
_reflns_number_gt                3969
_reflns_number_total             4562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1194.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5192.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012363
_cod_database_fobs_code          2012363