Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes
Zadrozny, Joseph M.; Atanasov, Mihail; Bryan, Aimee M.; Lin, Chun-Yi; Rekken, Brian D.; Power, Philip P.; Neese, Frank; Long, Jeffrey R.; Chemical Science 4 (2013) 125–; doi:10.1039/c2sc20801f

data_1514832
_publ_section_title
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 Slow magnetization dynamics in a series of two-coordinate iron(ii)
 complexes
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              125
_journal_paper_doi               10.1039/c2sc20801f
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C30 H52 Fe N2 Si2'
_chemical_formula_sum            'C30 H52 Fe N2 Si2'
_chemical_formula_weight         552.77
_chemical_melting_point          210.0(10)
_chemical_name_common            '[Fe(N(H)(SiMe3)(Dipp))2]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.4670(10)
_cell_angle_beta                 92.5030(10)
_cell_angle_gamma                113.9320(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8101(5)
_cell_length_b                   9.1759(5)
_cell_length_c                   11.1624(6)
_cell_measurement_temperature    95(1)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.71
_cell_volume                     796.59(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8827
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.358
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.6828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                3338
_reflns_number_total             3654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20801f.txt
_cod_data_source_block           cyl002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '209-211' was changed to '210.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514832