Intramolecular charge transfer in a trinuclear iron ene-triyne complex
Hoffert, Wesley A.; Rappé, Anthony K.; Shores, Matthew P.; Chemical Communications 46 (2010) 4710–4712; doi:10.1039/c0cc00202j

data_7111667
_publ_section_title
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 Intramolecular charge transfer in a trinuclear iron ene-triyne complex
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_journal_issue                   26
_journal_name_full               'Chemical Communications'
_journal_page_first              4710
_journal_page_last               4712
_journal_paper_doi               10.1039/c0cc00202j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C44 H97 Cl2 Fe3 P12, F6 P'
_chemical_formula_sum            'C44 H97 Cl2 F6 Fe3 P13'
_chemical_formula_weight         1381.28
_chemical_melting_point          ?
_chemical_name_common            'compound 1+(PF6) in text'
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9440(6)
_cell_length_b                   22.8376(7)
_cell_length_c                   18.0016(7)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.19
_cell_volume                     6554.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35753
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12909
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+16.9876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                11036
_reflns_number_total             12909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00202Jsup1.cif
_cod_data_source_block           msn224z
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7111667