Iron vs. ruthenium: syntheses, structures and IR spectroelectrochemical characterisation of half-sandwich Group 8 acetylide complexes
Harrison, Daniel P.; Kumar, Varshini J.; Noppers, Johanna N.; Gluyas, Josef B. G.; Sobolev, Alexandre N.; Moggach, Stephen A.; Low, Paul J.; New Journal of Chemistry 45 (2021) 14932–14943; doi:10.1039/D0NJ03093G

data_7059880
_publ_section_title
;
 Iron vs. ruthenium: syntheses, structures and IR spectroelectrochemical
 characterisation of half-sandwich Group 8 acetylide complexes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14932
_journal_page_last               14943
_journal_paper_doi               10.1039/D0NJ03093G
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H48 Fe P2'
_chemical_formula_sum            'C42 H48 Fe P2'
_chemical_formula_weight         670.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   19.4016(3)
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_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
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_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484886
_diffrn_orient_matrix_UB_12      0.0666163
_diffrn_orient_matrix_UB_13      0.0050169
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_diffrn_orient_matrix_UB_23      0.0780576
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_diffrn_orient_matrix_UB_33      -0.0136673
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15913
_diffrn_reflns_point_group_measured_fraction_full 0.760
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_diffrn_reflns_theta_max         67.338
_diffrn_reflns_theta_min         3.973
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.342
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.057(6)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4949
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+3.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.533
_reflns_Friedel_fraction_full    0.530
_reflns_Friedel_fraction_max     0.530
_reflns_number_gt                4455
_reflns_number_total             4949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03093g2.cif
_cod_data_source_block           dph115
_cod_depositor_comments
'Adding full bibliography for 7059874--7059882.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7059880
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              88977