Pentacarbonyl(1,2,3,4-tetracyclohexylcyclotetraphosphane-<i>P</i>)chromium(0), [Cr(CO)~5~(chexP)~4~]
Deeg, Axel; Wunderlich, Hartmut; Acta Crystallographica Section C 54 (1998) IUC9800054–; doi:10.1107/S0108270198099260

data_2007853
_publ_section_title
;Pentacarbonyl(1,2,3,4-tetracyclohexylcyclotetraphosphane-<i>P</i>)chromium(0),
 [Cr(CO)~5~(chexP)~4~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800054
_journal_paper_doi               10.1107/S0108270198099260
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cr (C O )5 (C24 H44 P4 )]'
_chemical_formula_moiety         'C29 H44 Cr O5 P4'
_chemical_formula_sum            'C29 H44 Cr O5 P4'
_chemical_formula_weight         648.52
_chemical_melting_point          477
_chemical_name_systematic
;
 Tetracyclohexylcyclotetraphosphinepentacarbonylchrom(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'
_cell_angle_alpha                86.920(10)
_cell_angle_beta                 83.190(10)
_cell_angle_gamma                76.280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8970(10)
_cell_length_b                   12.970(2)
_cell_length_c                   13.516(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1673.0(5)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1985a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1985a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1985b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1983)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'STOE-Siemens AED2'
_diffrn_measurement_method       \w--\Q
_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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10229
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                7104
_reflns_number_total             8968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0055.cif
_cod_data_source_block           structure1
_cod_database_code               2007853