[2,2,2-Crypt-K]~2~[Cr~2~(CO)~10~]: the First Dinuclear Metal Decacarbonyl Dianion Structure with an Eclipsed Geometry
Horst Borrmann; Ayaaz M. Pirani; Gary J. Schrobilgen; Acta Crystallographica Section C 53 (1997) 1007–1010; doi:10.1107/S0108270197004320

data_2006365
_publ_contact_author
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        Prof Gary J. Schrobilgen
        Department of Chemistry
        McMaster University
        Hamilton, Ontario L8S 4M1
        Canada
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_publ_section_title
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 [2,2,2-Crypt-K]~2~[Cr~2~(CO)~10~]: the First Dinuclear Metal
 Decacarbonyl Dianion Structure with an Eclipsed Geometry
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1010
_journal_paper_doi               10.1107/S0108270197004320
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[K (C23 H36 N2 O6)]2 [Cr (C O)10]'
_chemical_formula_sum            'C46 H72 Cr2 K2 N4 O22'
_chemical_formula_weight         1215.28
_chemical_name_systematic
;
 Bis[4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-
 potassium(+1)] eclipsed-decacarbonyldichromate(2-).
;
_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           SHELXL
_cell_angle_alpha                87.34(3)
_cell_angle_beta                 85.66(3)
_cell_angle_gamma                88.21(3)
_cell_formula_units_Z            2
_cell_length_a                   11.140(2)
_cell_length_b                   12.358(2)
_cell_length_c                   20.727(4)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    150(2)
_cell_volume                     2841.1(9)
_computing_cell_refinement       'IPDS Package'
_computing_data_collection       'IPDS Package (STOE, 1995)'
_computing_data_reduction        'IPDS Package'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
;
 STOE Imaging Plate Diffractometer System (IPDS)
;
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34650
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        none
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.411
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_obs          .0295
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.7030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_obs         .0767
_reflns_number_observed          11718
_reflns_number_total             13846
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            br1178.cif
_cod_data_source_block           cr2
_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:

'_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.7030P] 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^)+(0.0460P)^2^+0.7030P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006365