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_1540671
_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            'C29 H27 Fe2 O5 P W'
_chemical_formula_weight         782.02
_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
;
2015-11-17 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.260(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   12.708(2)
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_cell_measurement_theta_min      3.74
_cell_volume                     2715.5(6)
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_computing_molecular_graphics    NRCVAX
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_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_unetI/netI     0.0634
_diffrn_reflns_laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         36.379
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  0.438257
_exptl_absorpt_correction_T_min  0.296416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             1528
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_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.797
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         22013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0610P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16608
_reflns_number_total             22013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03961d2.cif
_cod_data_source_block           b15209
_cod_depositor_comments
'Adding full bibliography for 1540668--1540672.cif.'
_cod_database_code               1540671
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.802
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