<i>fac</i>-Tricarbonylchlorobis(pyridine-<i>N</i>)rhenium and <i>fac</i>-Tricarbonylchlorobis(4,4'-bipyridine-<i>N</i>)rhenium
Suzanne Bélanger; Joseph T. Hupp; Charlotte L. Stern; Acta Crystallographica Section C 54 (1998) 1596–1600; doi:10.1107/S0108270198006398

data_2007780
_publ_section_title
;
 <i>fac</i>-Tricarbonylchlorobis(pyridine-<i>N</i>)rhenium and
 <i>fac</i>-Tricarbonylchlorobis(4,4'-bipyridine-<i>N</i>)rhenium
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1596
_journal_page_last               1600
_journal_paper_doi               10.1107/S0108270198006398
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Re Cl (C10 H8 N2)2 (CO)3]'
_chemical_formula_moiety         'C23 H16 Cl N4 O3 Re '
_chemical_formula_structural     '[Re Cl (C10 H8 N2)2 (CO)3]'
_chemical_formula_sum            'C23 H16 Cl N4 O3 Re'
_chemical_formula_weight         618.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.126(2)
_cell_length_b                   14.658(3)
_cell_length_c                   21.517(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.0
_cell_volume                     2222.1(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3956
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.62
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.3
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          2481
_reflns_number_total             3853
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            bk1384.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2222.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H16 Cl N4 O3 Re '
_cod_database_code               2007780