Alkali Metal Control over N-N Cleavage in Iron Complexes.
Grubel, Katarzyna; Brennessel, William W.; Mercado, Brandon Q.; Holland, Patrick L.; Journal of the American Chemical Society  (2014) 141120101403003–; doi:10.1021/ja507442b

data_4122962
_publ_section_title
;
 Alkali Metal Control over N-N Cleavage in Iron Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141120101403003
_journal_paper_doi               10.1021/ja507442b
_journal_year                    2014
_chemical_formula_moiety         'C66 H81 Cl Cs2 Fe3 N10'
_chemical_formula_sum            'C66 H81 Cl Cs2 Fe3 N10'
_chemical_formula_weight         1483.22
_chemical_name_common            holkg14
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
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_cell_length_c                   64.483(5)
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_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.86
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_diffrn_ambient_temperature      100.0(5)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_correction_T_min  0.2895
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_exptl_crystal_colour            blue-green
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_refine_diff_density_max         0.726
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+17.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             3542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507442b_si_002.cif
_cod_data_source_block           3-Cs
_cod_original_cell_volume        11298(2)
_cod_database_code               4122962
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.831
_shelxl_version_number           2013-4
_shelx_res_checksum              67071
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_shelx_fab_checksum              97445