(Benzobicyclooctatriene)tetracarbonylchromium
Blake, J. L.; Cook, D. J.; Squattrito, P. J.; Howell, B. A.; Acta Crystallographica Section C 51 (1995) 1067–1069; doi:10.1107/S0108270194013417

data_2003535
_publ_section_title
;
 (Benzobicyclooctatriene)tetracarbonylchromium
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1067
_journal_page_last               1069
_journal_paper_doi               10.1107/S0108270194013417
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H10 Cr O4'
_chemical_formula_weight         318.25
_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'
_atom_type_scat_source           'Cromer & Waber (1974), Cromer (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 92.65(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.796(8)
_cell_length_b                   7.629(4)
_cell_length_c                   15.719(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     1413.1(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1983); DIRDIF (Beurskens et al., 1984)'
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2817
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1294
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1294
_reflns_number_total             2681
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cr1157.cif
_cod_data_source_block           cr1157a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1413.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H10 Cr1 O4'
_cod_database_code               2003535