<i>exo</i>-π-(Benzonorbornadiene)tricarbonylchromium
Blake, J. L.; Cook, D. J.; Squattrito, P. J.; Howell, B. A.; Acta Crystallographica Section C 51 (1995) 2565–2567; doi:10.1107/S0108270195008432

data_2004251
_publ_section_title
;
 <i>exo</i>-\p-(Benzonorbornadiene)tricarbonylchromium
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2565
_journal_page_last               2567
_journal_paper_doi               10.1107/S0108270195008432
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H10 Cr O3'
_chemical_formula_structural     'Cr (C11H10) (CO)3'
_chemical_formula_sum            'C14 H10 Cr O3'
_chemical_formula_weight         278.23
_chemical_name_systematic
;
(2,3-benzobicyclo[2.2.1]hepta-2,5-diene)tricarbonylchromium
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.225(4)
_cell_length_b                   8.652(3)
_cell_length_c                   9.306(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      18.4
_cell_volume                     1225.8(6)
_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_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1281
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
;
When the opposite enantiomer was refined under identical conditions,
slightly poorer agreement indices
were obtained: (observed data) R = 0.0337, wR = 0.0296, S = 1.621.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.579
_refine_ls_hydrogen_treatment
'H atom parameters obtained from difference map and not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0331
_refine_ls_wR_factor_obs         0.0287
_reflns_number_observed          755
_reflns_number_total             1281
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1100.cif
_cod_data_source_block           A
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1225.0(10)
_cod_database_code               2004251