(<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_2014590
_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 (C32 H28 P2) (C1 O1)3]'
_chemical_formula_moiety         'C35 H28 Cr O3 P2'
_chemical_formula_sum            'C35 H28 Cr O3 P2'
_chemical_formula_weight         610.51
_chemical_name_systematic
;
(R,R)-Tricarbonyl{\h^6^-2-[1-diphenylphosphino-1-
(diphenylphosphino)ethyl]benzene}chromium(0)
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6758(12)
_cell_length_b                   13.5533(15)
_cell_length_c                   21.255(2)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.43
_cell_volume                     3075.4(6)
_computing_cell_refinement       'SAINT-Plus (Bruker 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33737
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick; 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details 'Flack (1983), 2430 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4996
_reflns_number_total             5572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1096.cif
_cod_data_source_block           I
_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_database_code               2014590
_cod_database_fobs_code          2014590