Configuring Bonds between First-Row Transition Metals.
Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.; Accounts of chemical research 48 (2015) 2885–2894; doi:10.1021/acs.accounts.5b00336

data_1540382
_publ_section_title
;
 Configuring Bonds between First-Row Transition Metals.
;
_journal_issue                   11
_journal_name_full               'Accounts of chemical research'
_journal_page_first              2885
_journal_page_last               2894
_journal_paper_doi               10.1021/acs.accounts.5b00336
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'C39 H60 N4 P3 Fe Ti, 0.5(C4 H8 O)'
_chemical_formula_sum            'C41 H64 Fe N4 O0.5 P3 Ti'
_chemical_formula_weight         817.62
_chemical_name_common            L1TiFe
_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                113.0340(14)
_cell_angle_beta                 95.5470(14)
_cell_angle_gamma                101.1830(15)
_cell_formula_units_Z            4
_cell_length_a                   12.3500(4)
_cell_length_b                   19.4587(6)
_cell_length_c                   19.7453(6)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      2.48
_cell_volume                     4204.9(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'normal parabolic mirrors'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63960
_diffrn_reflns_theta_full        74.82
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    5.718
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_correction_T_min  0.4431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         17020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+3.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                13163
_reflns_number_total             17020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ar5b00336_si_002.cif
_cod_data_source_block           14168z_L1TiFe
_cod_depositor_comments
'Adding full bibliography for 1540381--1540386.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41 H64 Fe N4 O0.50 P3 Ti'
_cod_database_code               1540382