Synthesis, structure, and physical properties of new rare earth ferrocenoylacetonates.
Koroteev, Pavel S.; Dobrokhotova, Zhanna V.; Ilyukhin, Andrey B.; Efimov, Nikolay N.; Rouzières, Mathieu; Kiskin, Mikhail A.; Clérac, Rodolphe; Novotortsev, Vladimir M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6405–6417; doi:10.1039/c5dt04948b

data_7038516
_publ_section_title
;
 Synthesis, structure, and physical properties of new rare earth
 ferrocenoylacetonates.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6405
_journal_page_last               6417
_journal_paper_doi               10.1039/c5dt04948b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C42 H39 Fe3 O6 Sc, 0.5(C7 H8)'
_chemical_formula_sum            'C45.5 H43 Fe3 O6 Sc'
_chemical_formula_weight         898.31
_space_group_IT_number           2
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2015-03-29T14:08:10-00:00
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_audit_update_record
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.992(4)
_cell_angle_beta                 106.409(4)
_cell_angle_gamma                107.598(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8445(12)
_cell_length_b                   14.2400(17)
_cell_length_c                   15.033(2)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.33
_cell_measurement_theta_min      2.49
_cell_volume                     1933.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.2438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14540
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.082
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_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.659
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_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0
_reflns_number_gt                3089
_reflns_number_total             7319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04948b2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7038510--7038517.cif.'
_cod_original_formula_sum        'C45.50 H43 Fe3 O6 Sc'
_cod_database_code               7038516
_shelx_res_checksum              22090