[2,2,2-Crypt-Na]~2~[Cr~2~(CO)~10~]: a Chromium(‒1) Carbonyl Structure with a Very Weakly Coordinating Cation
Borrmann, H.; Pirani, A. M.; Schrobilgen, G. J.; Acta Crystallographica Section C 53 (1997) 19–22; doi:10.1107/S0108270196011390

data_2005848
_publ_contact_author
;
        Prof Gary J. Schrobilgen
        Department of Chemistry
        McMaster University
        Hamilton, Ontario L8S 4M1
        Canada
;
_publ_section_title
;
 [2,2,2-Crypt-Na]~2~[Cr~2~(CO)~10~]: a Chromium(--1) Carbonyl Structure
 with a Very Weakly Coordinating Cation
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              19
_journal_page_last               22
_journal_paper_doi               10.1107/S0108270196011390
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Na(C18 H36 N2 O6)]2 [Cr2 (CO)10]'
_chemical_formula_sum            'C46 H72 Cr2 N4 Na2 O22'
_chemical_formula_weight         1183.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
;
 International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8
 and 6.1.1.4)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.393(4)
_cell_length_b                   11.586(2)
_cell_length_c                   22.635(5)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      'not reasonable for area detector'
_cell_measurement_theta_min      'not reasonable for area detector'
_cell_volume                     5610.3(19)
_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, 1994)'
_diffrn_measurement_device
'Stoe Imaging Plate Diffractometer System (IPDS)'
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21950
_diffrn_reflns_theta_max         29.00
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6768
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_obs          '[I > 2\s(I)] 0.0341'
_refine_ls_shift/esd_max         -0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0496P)^2^ +3.7329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0977
_refine_ls_wR_factor_obs         0.0879
_reflns_number_total             6860
_cod_data_source_file            br1160.cif
_cod_data_source_block           cr2co10
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly. The Z value was also changed back from '2' to '4'.

 Antanas Vaitkus,
 2017-07-06

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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:

'_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^)+(0.0496P)^2^ +3.7329P] 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^)+(0.0496P)^2^ +3.7329P] 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        5610.2(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46 H72 N4 O22 Na2 Cr2'
_cod_database_code               2005848