Tricarbonyl[(6a,7,8,9,10a-η)-3,3-dimethyl-3<i>H</i>-benzo[<i>f</i>]chromene]chromium
Pèpe, Gérard; Hannesschlager, Patrick; Brun, Pierre; Acta Crystallographica Section C 56 (2000) e251–e252; doi:10.1107/S0108270100006843

data_2011048
_publ_section_title
Tricarbonyl[(6a,7,8,9,10a-\h)-3,3-dimethyl-3<i>H</i>-benzo[<i>f</i>]chromene]chromium
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e251
_journal_page_last               e252
_journal_paper_doi               10.1107/S0108270100006843
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cr (C15 H14 O) (C O)3]'
_chemical_formula_moiety         'C18 H14 Cr O4'
_chemical_formula_sum            'C18 H14 Cr O4'
_chemical_formula_weight         346.29
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.190(2)
_cell_length_b                   9.147(2)
_cell_length_c                   14.612(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1579.5(6)
_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  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Nonius CAD-4'
_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     .71073
_diffrn_reflns_av_sigmaI/netI    .0255
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4663
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .741
_exptl_absorpt_correction_T_max  .856
_exptl_absorpt_correction_T_min  .785
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      1.45(2)
_exptl_crystal_density_method    'Flotation in (Benzene/Chloroform)'
_exptl_crystal_description       'Square platelet'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .21
_refine_diff_density_max         .418
_refine_diff_density_min         -.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .979
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      .981
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .036
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .073
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                4072
_reflns_number_total             4663
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0298.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.

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^)+(0.0400P)^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^)+(0.0400P)^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        1579.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011048