(+)-(4b<i>R</i>,8b<i>R</i>,8c<i>R</i>,8d<i>R</i>)-Tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8b,8c-bis(diphenylphosphine)
Fu, T. Y.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section C 52 (1996) 2095–2097; doi:10.1107/S0108270196004477

data_2005246
_publ_contact_author
;
Professor James Trotter
Department of Chemistry
University of British Columbia
Vancouver, B.C., Canada V6T 1Z1
;
_publ_section_title
(+)-(4b<i>R</i>,8b<i>R</i>,8c<i>R</i>,8d<i>R</i>)-Tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8b,8c-bis(diphenylphosphine)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2095
_journal_page_last               2097
_journal_paper_doi               10.1107/S0108270196004477
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C40 H30 P2'
_chemical_formula_sum            'C40 H30 P2'
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_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.381(4)
_cell_length_b                   18.414(3)
_cell_length_c                   9.591(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.3
_cell_measurement_theta_min      25.2
_cell_volume                     3069.6(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3535
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.59
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.00000340(10)
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
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_refine_ls_shift/esd_max         0.0004
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2878
_reflns_number_total             3535
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg1181.cif
_cod_data_source_block           bisp
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' 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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3070.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C40 H30 P2 '
_cod_database_code               2005246