1-Carbonyl-2,2-<i>cis</i>-dicarbonyl-μ-formato-1<i>C</i>:2<i>O</i>,<i>O</i>'-1-nitrosyl-1-(η^5^-pentamethylcyclopentadienyl)-2,2-<i>trans</i>-bis(triphenylphosphine)dirhenium
Gibson, D. H.; Bardon, R. F.; Mehta, J. M.; Mashuta, M. S.; Richardson, J. F.; Acta Crystallographica Section C 52 (1996) 852–854; doi:10.1107/S010827019501376X

data_2004693
_publ_section_title
1-Carbonyl-2,2-<i>cis</i>-dicarbonyl-\m-formato-1<i>C</i>:2<i>O</i>,<i>O</i>'-1-nitrosyl-1-(\h^5^-pentamethylcyclopentadienyl)-2,2-<i>trans</i>-bis(triphenylphosphine)dirhenium
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              852
_journal_page_last               854
_journal_paper_doi               10.1107/S010827019501376X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C50 H45 N O6 P2 Re2'
_chemical_formula_weight         1190.27
_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'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 103.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.236(3)
_cell_length_b                   17.146(5)
_cell_length_c                   20.781(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      15.0
_cell_volume                     4595(2)
_computing_cell_refinement       'Enraf-Nonius Diffractometer Control 1988'
_computing_data_collection       'Enraf-Nonius Diffractometer Control 1988'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8766
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    53.77
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.03
_refine_ls_extinction_coef       2.68E-11
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    'noref, located from \D maps'
_refine_ls_number_parameters     543
_refine_ls_number_reflns         5545
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          5546
_reflns_number_total             8559
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1177.cif
_cod_data_source_block           bk1177a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004693