[PPN]~2~[Cr~2~(CO)~10~], a Salt of the Dimeric Cr^1{-^} Carbonyl Complex Without a Coordinating Counterion
Lee, I.; Geib, S. J.; Cooper, N. J.; Acta Crystallographica Section C 52 (1996) 292–294; doi:10.1107/S0108270195001454

data_2004519
_publ_contact_author
;
      Dr.  Steven J. Geib
      Department of Chemistry
      University of Pittsburgh
      Pittsburgh, PA 15260
      USA
;
_publ_section_title
;
 [PPN]~2~[Cr~2~(CO)~10~], a Salt of the Dimeric Cr^1{-^} Carbonyl
 Complex Without a Coordinating Counterion
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              292
_journal_page_last               294
_journal_paper_doi               10.1107/S0108270195001454
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[(C18 H15 P)2 N1]2 [Cr2 (CO)10]'
_chemical_formula_sum            'C82 H60 Cr2 N2 O10 P4'
_chemical_formula_weight         1461.3
_chemical_name_systematic
;
 ?
;
_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           SHELXTL
_cell_angle_alpha                94.61(2)
_cell_angle_beta                 90.07(2)
_cell_angle_gamma                114.53(2)
_cell_formula_units_Z            2
_cell_length_a                   12.847(2)
_cell_length_b                   15.196(3)
_cell_length_c                   20.570(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     3638.8(13)
_computing_data_collection       'Siemens P3/PC (Siemens, 1989)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL, version 4.2 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9993
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.00164(14)
_refine_ls_extinction_method     'SHELXL93 (Shledrick, 1993)'
_refine_ls_goodness_of_fit_all   0.765
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment
'H atoms: riding on parent C atom with U~iso~ = 0.08\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.060
_refine_ls_restrained_S_obs      1.001
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         -0.146
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0372P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2229
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          5119
_reflns_number_total             9502
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1169.cif
_cod_data_source_block           default
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0372P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0372P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3638.8(12)
_cod_database_code               2004519