Transition Metal Azolates from Metallocenes. 2. Synthesis, X-ray Structure, and Magnetic Properties of a Three-Dimensional Polymetallic Iron(II) Imidazolate Complex, a Low-Temperature Weak Ferromagnet
Steven J. Rettig; Alan Storr; David A. Summers; Robert C. Thompson; James Trotter; Journal of the American Chemical Society 119 (1997) 8675–8680; doi:10.1021/ja971558i

data_4117025
_publ_contact_author
;
Robert C. Thompson
University of British Columbia
Department of Chemistry
2036 Main Mall
Vancouver, BC V6T 1Z1
Canada
;
_publ_contact_author_email       thompson@chem.ubc.ca
_publ_contact_author_fax         604-822-2847
_publ_contact_author_phone       604-822-4979
_publ_section_title
;
 Transition Metal Azolates from Metallocenes. 2. Synthesis, X-ray
 Structure, and Magnetic Properties of a Three-Dimensional Polymetallic
 Iron(II) Imidazolate Complex, a Low-Temperature Weak Ferromagnet
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8675
_journal_page_last               8680
_journal_paper_doi               10.1021/ja971558i
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C24 H26 Fe3 N16 '
_chemical_formula_sum            'C24 H26 Fe3 N16'
_chemical_formula_weight         706.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1997-05-14
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 92.696(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5912(9)
_cell_length_b                   12.958(2)
_cell_length_c                   10.617(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      13.7
_cell_volume                     1455.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00627
_diffrn_orient_matrix_UB_12      0.01865
_diffrn_orient_matrix_UB_13      -0.09147
_diffrn_orient_matrix_UB_21      -0.00257
_diffrn_orient_matrix_UB_22      0.07481
_diffrn_orient_matrix_UB_23      0.02285
_diffrn_orient_matrix_UB_31      0.09428
_diffrn_orient_matrix_UB_32      0.00328
_diffrn_orient_matrix_UB_33      -0.00101
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02866
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4627
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        -0.29
_diffrn_standards_interval_count 200
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_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             720.00
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_refine_ls_goodness_of_fit_obs   1.530
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     196
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          2260
_reflns_number_total             4413
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ja971558i.cif
_cod_data_source_block           as150/DAS57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C24 H26 Fe3 N16 '
_cod_database_code               4117025