Aluminum-Stabilized Low-Spin Iron(II) Hydrido Complexes of 1,4,7-Trimethyl-1,4,7-triazacyclononane.
Oishi, Masataka; Endo, Togo; Oshima, Masato; Suzuki, Hiroharu; Inorganic chemistry 53 (2014) 5100–5108; doi:10.1021/ic500195q

data_4338322
_publ_section_title
;
 Aluminum-Stabilized Low-Spin Iron(II) Hydrido Complexes of
 1,4,7-Trimethyl-1,4,7-triazacyclononane.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5100
_journal_page_last               5108
_journal_paper_doi               10.1021/ic500195q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H76 Al2 Cl Fe2 N6 Na O8'
_chemical_formula_sum            'C30 H76 Al2 Cl Fe2 N6 Na O8'
_chemical_formula_weight         867.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.035(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.5885(5)
_cell_length_b                   17.5040(5)
_cell_length_c                   16.9997(5)
_cell_measurement_reflns_used    8560
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.20
_cell_volume                     4603.6(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17494
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1848.00
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.369
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_refine_diff_density_max         1.92
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     462
_refine_ls_number_reflns         14417
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1055P)^2^+22.6932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                10526
_reflns_number_total             14417
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic500195q_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338320--4338323.cif.
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_cod_database_code               4338322