Structures of a Tetradentate Ferrocenyl Ligand and Its Oxorhenium(V) Complex in Solution and in the Solid State
Otto Knoesen; Philippus L. Wessels; Helmar Görls; Simon Lotz; Inorganic Chemistry 40 (2001) 1199–1205; doi:10.1021/ic000746y

data_4319355
_publ_contact_author
;
                Lotz, Simon
                Department of Chemistry
                University of Pretoria
                0002 Pretoria
                South Africa
;
_publ_contact_author_email       'slotz@nsnper1.up.ac.za '
_publ_contact_author_fax         'Int + 27 - 12 3625297 '
_publ_contact_author_phone       'Int + 27 - 12 4202800 '
_publ_section_title
;
 Structures of a Tetradentate Ferrocenyl Ligand and Its Oxorhenium(V)
 Complex in Solution and in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1199
_journal_page_last               1205
_journal_paper_doi               10.1021/ic000746y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C48 H53 F6 Fe2 N2 O3 P2 Re'
_chemical_formula_weight         1179.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
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_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.7628(3)
_cell_length_b                   28.7628(3)
_cell_length_c                   33.2935(7)
_cell_measurement_temperature    293(2)
_cell_volume                     23853.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20832
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.4533
_exptl_absorpt_correction_T_min  0.4262
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.427(8)
_refine_ls_extinction_coef       0.00016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6343
_reflns_number_total             6594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000746y_2.cif
_cod_data_source_block           fo649
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4319355