Highly Crystalline Films of Organic Small Molecules with Alkyl Chains Fabricated by Weak Epitaxy Growth.
Zhu, Yangjie; Chen, Weiping; Wang, Tong; Wang, Haibo; Wang, Yue; Yan, Donghang; The journal of physical chemistry. B 120 (2016) 4310–4318; doi:10.1021/acs.jpcb.6b01579

data_1543453
_publ_section_title
;
 Highly Crystalline Films of Organic Small Molecules with Alkyl Chains
 Fabricated by Weak Epitaxy Growth.
;
_journal_issue                   18
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              4310
_journal_page_last               4318
_journal_paper_doi               10.1021/acs.jpcb.6b01579
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C60 H58 Cl4 N4 O2'
_chemical_formula_weight         1008.90
_space_group_IT_number           2
_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                108.2030(10)
_cell_angle_beta                 99.3240(10)
_cell_angle_gamma                107.0880(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0158(6)
_cell_length_b                   12.2248(7)
_cell_length_c                   13.1669(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1265.20(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.283
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1174P)^2^+1.0315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                3918
_reflns_number_total             4838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b01579_si_002.cif
_cod_data_source_block           1
_cod_database_code               1543453