Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.
Creutz, Sidney E.; Peters, Jonas C.; Chemical science 8 (2017) 2321–2328; doi:10.1039/c6sc04805f

data_1544755
_publ_section_title
;
 Exploring secondary-sphere interactions in Fe-N x H y complexes relevant
 to N2 fixation.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2321
_journal_page_last               2328
_journal_paper_doi               10.1039/c6sc04805f
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C35 H53 Fe N3 P3 Si'
_chemical_formula_weight         692.65
_chemical_name_systematic        '[SiP(iPr)2P(NMe)]Fe(N2)(H)'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.885(4)
_cell_angle_beta                 96.497(3)
_cell_angle_gamma                98.431(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4778(10)
_cell_length_b                   17.2329(17)
_cell_length_c                   20.001(2)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.54
_cell_volume                     3541.2(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            301134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_min         2.448
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  .7461
_exptl_absorpt_correction_T_min  .7112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         21650
_refine_ls_number_restraints     831
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+3.3886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18453
_reflns_number_total             21650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04805f2.cif
_cod_data_source_block           p15558_2
_cod_depositor_comments
;
 Adding full bibliography for 1544751--1544760.cif.

2019-07-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H106 Fe2 N6 P6 Si2'
_cod_original_formula_weight         1385.30
_cod_original_formula_units_Z            2
_cod_database_code               1544755
_shelxl_version_number           2013-3
_shelx_res_checksum              25239