[Mo(C~25~H~22~P~2~)(C~34~H~33~P~3~)(CO)]
George, T. Adrian; DeBord, Jeffrey R. D.; Heier, Kevin; Tisdale, Robert C.; Davies, Marcia C.; Haas, Eric J.; Ross II, Charles R.; Stezowski, John J.; Acta Crystallographica Section C 53 (1997) 1251–1254; doi:10.1107/S0108270196015806

data_2006450
_publ_section_title
;
 [Mo(C~25~H~22~P~2~)(C~34~H~33~P~3~)(CO)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1251
_journal_page_last               1254
_journal_paper_doi               10.1107/S0108270196015806
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C60 H55 Mo O P5'
_chemical_formula_iupac          '[Mo (C O) (C25 H22 P2) (C34 H33 P3)]'
_chemical_formula_sum            'C60 H55 Mo O P5'
_chemical_formula_weight         1042.83
_chemical_name_common
;
[Mo(CO)(dpepp)(dppm)] (dppm = Ph~2~PCH~2~PPh~2~,
dpepp = Ph~2~PCH~2~CH~2~P(Ph)CH~2~CH~2~PPh~2~)
;
_chemical_name_systematic
;
 carbonyl[bis[2-(diphenylphosphino)ethyl)]phenylphosphine-
P,P',P''][methylenebis(diphenylphosphino)- P,P']molybdenum(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.37(3)
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                100.80(3)
_cell_formula_units_Z            2
_cell_length_a                   12.108(2)
_cell_length_b                   12.155(2)
_cell_length_c                   18.884(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.5
_cell_volume                     2565.0(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'INSIGHTII (Biosym, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'XS (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q-2\q scans'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16658
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'analytical, face-indexed'
_exptl_crystal_colour            Scarlet
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic-equant
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    'H-atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         14704
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.02
_refine_ls_restrained_S_obs      1.05
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0588P)^2^+1.0670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.134
_refine_ls_wR_factor_obs         .116
_reflns_number_observed          10695
_reflns_number_total             14709
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1241.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2565.0(9)
_cod_database_code               2006450