Tricarbonyl[(6a,7,8,9,10,10a-η)-3,3-diphenyl-3<i>H</i>-benzo[<i>f</i>]chromene]chromium
Hannesschlager, Patrick; Brun, Pierre; Pèpe, Gérard; Acta Crystallographica Section C 55 (1999) 200–202; doi:10.1107/S0108270198012104

data_2008141
_publ_contact_author
;
Gerard Pepe
Centre de Recherche sur les Mecanismes de la Croissance Cristalline,
Campus de Luminy, Case 913,
13288 Marseille Cedex 9, France.
;
_publ_section_title
Tricarbonyl[(6a,7,8,9,10,10a-\h)-3,3-diphenyl-3<i>H</i>-benzo[<i>f</i>]chromene]chromium
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              200
_journal_page_last               202
_journal_paper_doi               10.1107/S0108270198012104
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cr(C25 H18 O)(CO)3 ]'
_chemical_formula_sum            'C28 H18 Cr O4'
_chemical_formula_weight         470.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.038(2)
_cell_length_b                   20.482(4)
_cell_length_c                   13.677(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     2250.6(9)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'DATARED (P\`epe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6571
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      1.37(2)
_exptl_crystal_density_method    'flotation in benzene/chloroform'
_exptl_crystal_description       'Square prism cut from a needle'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.808
_refine_ls_goodness_of_fit_obs   0.987
_refine_ls_hydrogen_treatment
;
H atoms refined with U=1.2Ueq of the
connected atom, with a length
constraint of 1.+- 0.05 \%A.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.810
_refine_ls_restrained_S_obs      0.989
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0009P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         0.0773
_reflns_number_observed          4140
_reflns_number_total             6571
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            da1035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0009P)^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^)+(0.0009P)^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_sg_symbol_H-M      'P 21/a'
_cod_database_code               2008141