Group 6 metal pentacarbonyl complexes of air-stable primary, secondary, and tertiary ferrocenylethylphosphines.
Rabiee Kenaree, Amir; Sauvé, Ethan R; Ragogna, Paul J.; Gilroy, Joe B.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2859–2867; doi:10.1039/c5dt03961d

data_1540668
_publ_section_title
;
 Group 6 metal pentacarbonyl complexes of air-stable primary, secondary,
 and tertiary ferrocenylethylphosphines.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2859
_journal_page_last               2867
_journal_paper_doi               10.1039/c5dt03961d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C41 H39 Cr Fe3 O5 P'
_chemical_formula_weight         862.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.581(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.142(3)
_cell_length_b                   15.184(2)
_cell_length_c                   25.001(6)
_cell_measurement_reflns_used    5928
_cell_measurement_temperature    110
_cell_measurement_theta_max      60.68
_cell_measurement_theta_min      3.65
_cell_volume                     7400(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43156
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        60.705
_diffrn_reflns_theta_max         60.705
_diffrn_reflns_theta_min         3.653
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.369
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+10.2886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4738
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03961d2.cif
_cod_data_source_block           5c
_cod_depositor_comments
'Adding full bibliography for 1540668--1540672.cif.'
_cod_database_code               1540668
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.190
_shelx_estimated_absorpt_t_max   0.406
_shelx_res_checksum              61657
_shelx_hkl_checksum              22478