(<i>R</i>,<i>R</i>)-Tricarbonyl{η^6^-1-(diphenylphosphino)-2-[1-(diphenylphosphino)ethyl]benzene}chromium(0), (<i>R</i>,<i>R</i>)-tricarbonyl-1κ^3^<i>C</i>-{μ-1(η^6^):2κ^2^<i>P</i>,<i>P</i>'-1-(diphenylphosphino)-2-[1-(diphenylphosphino)ethyl]benzene}[2(η^4^)-norbornadiene]chromium(0)rhodium(I) tetrafluoroborate methanol 0.75-solvate and (<i>R</i>,<i>R</i>)-tricarbonyl-1κ^3^<i>C</i>-{μ-1(η^6^):2κ^2^<i>P</i>,<i>P</i>'-1-(diphenylphosphino)-2-[1-(diphenylphosphino)ethyl]benzene}[2(η^4^)-(<i>Z</i>,<i>Z</i>)-cycloocta-1,5-diene]chromium(0)rhodium(I) tetrafluoroborate methanol 1.5-solvate
Braun, Wolfgang; Calmuschi, Beatrice; Drexler, Hans-Joachim; Englert, Ulli; Heller, Detlef; Salzer, Albrecht; Acta Crystallographica Section C 60 (2004) m532–m536; doi:10.1107/S0108270104020773

data_2014592
_publ_section_title
;(<i>R</i>,<i>R</i>)-Tricarbonyl{\h^6^-1-(diphenylphosphino)-2-[1-(diphenylphosphino)ethyl]benzene}chromium(0),
 (<i>R</i>,<i>R</i>)-tricarbonyl-1\k^3^<i>C</i>-{\m-1(\h^6^):2\k^2^<i>P</i>,<i>P</i>'-1-(diphenylphosphino)-2-[1-(diphenylphosphino)ethyl]benzene}[2(\h^4^)-norbornadiene]chromium(0)rhodium(I)
 tetrafluoroborate methanol 0.75-solvate and
 (<i>R</i>,<i>R</i>)-tricarbonyl-1\k^3^<i>C</i>-{\m-1(\h^6^):2\k^2^<i>P</i>,<i>P</i>'-1-(diphenylphosphino)-2-[1-(diphenylphosphino)ethyl]benzene}[2(\h^4^)-(<i>Z</i>,<i>Z</i>)-cycloocta-1,5-diene]chromium(0)rhodium(I)
 tetrafluoroborate methanol 1.5-solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m532
_journal_page_last               m536
_journal_paper_doi               10.1107/S0108270104020773
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cr Rh (C8 H12) (C32 H28 P2) (C1 O1)3] , B F4 , 1.5C H4 O'
_chemical_formula_moiety         'C43 H40 Cr O3 P2 Rh + , B F4 - , 1.5CH4 O'
_chemical_formula_sum            'C44.5 H46 B Cr F4 O4.5 P2 Rh'
_chemical_formula_weight         956.47
_chemical_name_systematic
;
(R,R)-tricarbonyl-1\k^3^C-{\m-1(\h^6^):2\k^2^P,P'-1-(diphenylphosphino)-2-[1-
(diphenylphosphino)ethyl]benzene}[2(\h^4^)-(Z,Z)-cycloocta-1,5-
diene]chromium(0)rhodium(I) tetrafluoroborate methanol 1.5-solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.262(2)
_cell_length_b                   14.116(3)
_cell_length_c                   14.226(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2153.2(8)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1995)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS image-plate'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11684
_diffrn_reflns_theta_full        24.37
_diffrn_reflns_theta_max         24.37
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  360
_diffrn_standards_number         .5E-198
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Stoe & Cie, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.339
_refine_ls_abs_structure_details 'Flack (1983), 2773 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                5511
_reflns_number_total             6454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1096.cif
_cod_data_source_block           III
_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        2153.2(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C44.50 H46 B Cr F4 O4.50 P2 Rh'
_cod_database_code               2014592
_cod_database_fobs_code          2014592