Triphos-Fe dinitrogen and dinitrogen-hydride complexes: relevance to catalytic N<sub>2</sub> reductions.
Cavaillé, Anthony; Joyeux, Benjamin; Saffon-Merceron, Nathalie; Nebra, Noel; Fustier-Boutignon, Marie; Mézailles, Nicolas; Chemical communications (Cambridge, England) 54 (2018) 11953–11956; doi:10.1039/c8cc07466f

data_7122397
_publ_section_title
;
 Triphos-Fe dinitrogen and dinitrogen-hydride complexes: relevance to
 catalytic N<sub>2</sub> reductions.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11953
_journal_page_last               11956
_journal_paper_doi               10.1039/c8cc07466f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C36.5 H63 Cl Fe P3'
_chemical_formula_weight         686.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   28.1832(10)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.99
_cell_volume                     7428.8(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4167
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         5.113
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
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_refine_ls_number_reflns         15070
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0814
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+11.4699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10998
_reflns_number_total             15070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07466f2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7122394--7122397.cif.'
_cod_original_formula_sum        'C36.50 H63 Cl Fe P3'
_cod_database_code               7122397
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              19638
_shelx_hkl_checksum              86132