[(1,2,5,6-η)-1,5-Cyclooctadiene][(11<i>R</i>,12<i>R</i>)-9,10-dihydro-9,10-ethanoanthracene-11,12-bis(diphenylphosphino-<i>P</i>)]rhodium(I) Tetrafluoroborate
Fu, Tai Y.; Liu, Zhaoqing; Rettig, Steven J.; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 53 (1997) 1577–1579; doi:10.1107/S0108270197005271

data_2006665
_publ_section_title
;[(1,2,5,6-\h)-1,5-Cyclooctadiene][(11<i>R</i>,12<i>R</i>)-9,10-dihydro-9,10-ethanoanthracene-11,12-bis(diphenylphosphino-<i>P</i>)]rhodium(I)
 Tetrafluoroborate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1577
_journal_page_last               1579
_journal_paper_doi               10.1107/S0108270197005271
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Rh (C8 H12) (C40 H32 P2)] B F4'
_chemical_formula_moiety         'C48 H44 P2 Rh. B F4 '
_chemical_formula_sum            'C48 H44 B F4 P2 Rh'
_chemical_formula_weight         872.53
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1580(2)
_cell_length_b                   10.1580(2)
_cell_length_c                   39.7543(5)
_cell_measurement_reflns_used    22724
_cell_measurement_temperature    180
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.0
_cell_volume                     4102.05(13)
_computing_cell_refinement
'd*TREK (Molecular Structure Corporation, 1997b)'
_computing_data_collection
'DTCOLLECT (Molecular Structure Corporation, 1997a)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997c)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      180
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            37526
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type
;
Semi-empirical, analysis of redundant data using
fourth-order spherical harmonics (Molecular Structure Corporation, 1997b).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max
'0.96 e \%A^-3^ (across 4~1~ axis from Rh site)'
_refine_diff_density_min         '-2.02 e \%A^-3^ (at Rh site)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.51
_refine_ls_goodness_of_fit_ref   2.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     504
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                9206
_reflns_number_total             '10690 (including 4861 sets of Friedel pairs)'
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fg1294.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4102.05(11)
_cod_original_formula_sum        'C48 H44 B F4 P2 Rh '
_cod_database_code               2006665