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_4319354
_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            'C30 H40 Fe2 N2 O2'
_chemical_formula_weight         572.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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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                 98.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.616(3)
_cell_length_b                   10.551(2)
_cell_length_c                   28.274(4)
_cell_measurement_temperature    183(2)
_cell_volume                     5494.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10573
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.7227
_exptl_absorpt_correction_T_min  0.6832
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          1.510
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5487
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000746y_1.cif
_cod_data_source_block           fo607
_cod_depositor_comments
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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 
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_cod_database_code               4319354