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_4114145
_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 Co2 N2 Na O8 P6'
_chemical_formula_weight         1708.52
_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                80.204(2)
_cell_angle_beta                 85.159(2)
_cell_angle_gamma                70.543(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6846(10)
_cell_length_b                   14.7047(13)
_cell_length_c                   15.0700(13)
_cell_measurement_reflns_used    5502
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.27
_cell_volume                     2404.8(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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0727
_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            50199
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            opaque
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             929
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.779
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.607
_refine_ls_shift/su_mean         0.025
_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          0.1162
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                7063
_reflns_number_total             11193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036687fsi20030714_062459_2.cif
_cod_data_source_block           tab37
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         854.26
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C43 H85 B Co N Na0.50 O4 P3'
_cod_database_code               4114145