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_1540670
_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            'C17 H15 Fe O5 P W'
_chemical_formula_weight         569.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.888(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.416(7)
_cell_length_b                   7.239(3)
_cell_length_c                   25.066(9)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.93
_cell_volume                     3669(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
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_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 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60847
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.166
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.641
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+19.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5200
_reflns_number_total             6673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03961d2.cif
_cod_data_source_block           7a
_cod_depositor_comments
'Adding full bibliography for 1540668--1540672.cif.'
_cod_database_code               1540670
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              17330
_shelx_hkl_checksum              90303