A new and selective cycle for dehydrogenation of linear and cyclic alkanes under mild conditions using a base metal
Douglas P. Solowey; Manoj V. Mane,; Takashi Kurogi; Patrick J. Carroll; Brian C. Manor; Mu-Hyun Baik; Daniel J. Mindiola; Nature Chemistry 9 (2017) 1126–1132; doi:10.1038/nchem.2795

data_1551851
_publ_section_title
;
 A new and selective cycle for dehydrogenation of linear and cyclic
 alkanes under mild conditions using a base metal
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1126
_journal_page_last               1132
_journal_paper_doi               10.1038/nchem.2795
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         '2(C32 H53 N P2 Ti), C5 H12'
_chemical_formula_sum            'C69 H118 N2 P4 Ti2'
_chemical_formula_weight         1195.33
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.957(4)
_cell_angle_beta                 95.397(4)
_cell_angle_gamma                103.468(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8380(8)
_cell_length_b                   11.7188(9)
_cell_length_c                   15.3855(11)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.342
_cell_volume                     1726.6(2)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
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'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
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_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44257
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.904
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.25
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_refine_diff_density_max         0.612
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+1.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5995
_reflns_number_total             7819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2795-s2.cif
_cod_data_source_block           UP9219
_cod_database_code               1551851
_shelx_res_checksum              78271
_shelx_hkl_checksum              65855