Synthesis, structure, and magnetic and electrochemical properties of quasi-linear and linear iron(i), cobalt(i), and nickel(i) amido complexes.
Lin, Chun-Yi; Fettinger, James C.; Grandjean, Fernande; Long, Gary J.; Power, Philip P.; Inorganic chemistry 53 (2014) 9400–9406; doi:10.1021/ic501534f

data_4340771
_publ_section_title
;
 Synthesis, structure, and magnetic and electrochemical properties of
 quasi-linear and linear iron(i), cobalt(i), and nickel(i) amido
 complexes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9400
_journal_page_last               9406
_journal_paper_doi               10.1021/ic501534f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H52 Fe N2 Si2, C12 H24 K O6, 0.5(C7 H8)'
_chemical_formula_sum            'C45.5 H80 Fe K N2 O6 Si2'
_chemical_formula_weight         902.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                101.812(3)
_cell_angle_beta                 95.981(3)
_cell_angle_gamma                104.259(3)
_cell_formula_units_Z            2
_cell_length_a                   12.489(3)
_cell_length_b                   12.693(3)
_cell_length_c                   17.444(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.31
_cell_volume                     2588.3(11)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2013.10-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.314
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       Plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11864
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.5870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8908
_reflns_number_total             11864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501534f_si_002.cif
_cod_data_source_block           CYL066FMI
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4340770--4340773.cif.
;
_cod_original_formula_sum        'C45.50 H80 Fe K N2 O6 Si2'
_cod_database_code               4340771
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.868
_shelx_res_checksum              95822
_shelx_hkl_checksum              29940