Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch Chemistry.
Xu, Maotong; Qu, Zheng-Wang; Grimme, Stefan; Stephan, Douglas W.; Journal of the American Chemical Society 143 (2021) 634–638; doi:10.1021/jacs.0c11482

data_4135571
_publ_section_title
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 Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch
 Chemistry.
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_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              634
_journal_page_last               638
_journal_paper_doi               10.1021/jacs.0c11482
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C26 H46 N2 O2'
_chemical_formula_sum            'C26 H46 N2 O2'
_chemical_formula_weight         418.67
_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_Int_Tables_number      2
_audit_creation_date             2019-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                112.478(5)
_cell_angle_beta                 91.182(6)
_cell_angle_gamma                115.343(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3158(11)
_cell_length_b                   10.9502(11)
_cell_length_c                   13.2446(15)
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.32
_cell_volume                     1218.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18508
_diffrn_reflns_theta_full        27.1028
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0507 before and 0.0410 after correction.
The Ratio of minimum to maximum transmission is 0.9527.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1409
_exptl_crystal_description       shard
_exptl_crystal_F_000             464.1828
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.6835
_refine_diff_density_min         -0.7054
_refine_diff_density_rms         0.0534
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             6.4404
_refine_ls_goodness_of_fit_ref   1.0313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0313
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.4643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              12
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4142
_reflns_number_total             5355
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1-f_a.cif
_cod_data_source_block           f_a
_cod_database_code               4135571
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C0AA(H0AA), C44(H44), C38(H38), C4(H4), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39a,H39b), C46(H46a,H46b), C13(H13a,H13b), C43(H43a,H43b), C45(H45a,
 H45b), C16(H16a,H16b), C17(H17a,H17b), C1(H1a,H1b), C5(H5a,H5b), C3(H3a,H3b),
 C49(H49a,H49b), C48(H48a,H48b), C2(H2a,H2b), C6(H6a,H6b), C40(H40a,H40b),
 C41(H41a,H41b), C42(H42a,H42b), C47(H47a,H47b), C30(H30a,H30b), C50(H50a,H50b)
2.c Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'