Heptacarbonyl-κ^3^<i>C</i>,2κ^4^<i>C</i>-{μ-dicyclohexyl[1(η^5^)-cyclopentadienyl]phosphine-2κ<i>P</i>}molybdenumrhenium(<i>Mo</i>‒<i>Re</i>)
Flörke, Ulrich; Acta Crystallographica Section E 57 (2001) m424–m425; doi:10.1107/S1600536801014684

data_2200656
_publ_section_title
Heptacarbonyl-\k^3^<i>C</i>,2\k^4^<i>C</i>-{\m-dicyclohexyl[1(\h^5^)-cyclopentadienyl]phosphine-2\k<i>P</i>}molybdenumrhenium(<i>Mo</i>--<i>Re</i>)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m424
_journal_page_last               m425
_journal_paper_doi               10.1107/S1600536801014684
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo Re (C17 H26 P) (C O)7]'
_chemical_formula_moiety         'C24 H26 Mo O7 P Re'
_chemical_formula_sum            'C24 H26 Mo O7 P Re'
_chemical_formula_weight         739.56
_chemical_name_systematic
;
Heptacarbonyl-\k^3^C,2\k^4^C-{\m-dicyclohexyl[(\h^5^)-cyclopentadienyl]-
phosphine-2\kP}molybdenumrhenium(Mo---Re)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.173(2)
_cell_length_b                   11.146(2)
_cell_length_c                   16.571(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      7.3
_cell_volume                     2611.9(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0311
_diffrn_reflns_av_sigmaI/netI    .0650
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6247
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.211
_exptl_absorpt_correction_T_max  .994
_exptl_absorpt_correction_T_min  .301
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .10
_refine_diff_density_max         .712
_refine_diff_density_min         -.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .0902
_refine_ls_R_factor_gt           .0429
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0898
_reflns_number_gt                3964
_reflns_number_total             6042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200656
_cod_database_fobs_code          2200656