Dinitrogen Chemistry from Trigonally Coordinated Iron and Cobalt Platforms
Theodore A. Betley; Jonas C. Peters; Journal of the American Chemical Society 125 (2003) 10782–10783; doi:10.1021/ja036687f

data_4114144
_publ_section_title
;
 Dinitrogen Chemistry from Trigonally Coordinated Iron and Cobalt
 Platforms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10782
_journal_page_last               10783
_journal_paper_doi               10.1021/ja036687f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C86 H170 B2 Fe2 N2 Na O8 P6'
_chemical_formula_weight         1702.36
_chemical_name_systematic
; 
 ? 
;
_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                80.981(2)
_cell_angle_beta                 85.696(2)
_cell_angle_gamma                71.417(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7243(11)
_cell_length_b                   14.5838(14)
_cell_length_c                   15.0066(14)
_cell_measurement_reflns_used    4100
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.16
_cell_volume                     2401.2(4)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50209
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            opaque
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             927
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.553
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6182
_reflns_number_total             11199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036687fsi20030714_062459_1.cif
_cod_data_source_block           tab38
_cod_original_formula_sum        'C43 H85 B Fe N Na0.50 O4 P3'
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         851.18
_cod_original_formula_units_Z            2
_cod_database_code               4114144