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_1540383
_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 Ni Ti, C4 H8 O'
_chemical_formula_sum            'C43 H68 N4 Ni O P3 Ti'
_chemical_formula_weight         856.53
_chemical_name_common            L1TiNi
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.7870(10)
_cell_angle_beta                 98.7420(10)
_cell_angle_gamma                94.6870(10)
_cell_formula_units_Z            4
_cell_length_a                   12.5471(3)
_cell_length_b                   14.0969(4)
_cell_length_c                   24.6228(7)
_cell_measurement_reflns_used    2509
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.61
_cell_measurement_theta_min      29.87
_cell_volume                     4286.0(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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35958
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.137
_diffrn_reflns_theta_min         3.148
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         17030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+3.5744P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12704
_reflns_number_total             17030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ar5b00336_si_002.cif
_cod_data_source_block           14244a_L1TiNi
_cod_depositor_comments
;
Adding full bibliography for 1540381--1540386.cif.

2019-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C39 H60 N4 P3 Ni Ti), 2(C4 H8 O)'
_cod_original_formula_sum        'C86 H136 N8 Ni2 O2 P6 Ti2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1713.06
_cod_database_code               1540383
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.846
_shelxl_version_number           2013-2
_shelx_res_checksum              80164
_shelx_hkl_checksum              79936