Self-assembly patterns of steroid-based all-organic ferroelectrics: valuable insights from the single-crystals derived from an organogel and solution
Asthana, Deepak; Keshri, Sudhir K.; Hundal, Geeta; Sharma, Gyaneswar; Mukhopadhyay, Pritam; CrystEngComm 16 (2014) 4861–; doi:10.1039/c4ce00013g

data_7215465
_publ_section_title
;
 Self-assembly patterns of steroid-based all-organic ferroelectrics:
 valuable insights from the single-crystals derived from an organogel and
 solution
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4861
_journal_paper_doi               10.1039/c4ce00013g
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H55 N3 O4, C H Cl3'
_chemical_formula_sum            'C37 H56 Cl3 N3 O4'
_chemical_formula_weight         713.20
_space_group_IT_number           1
_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                76.154(8)
_cell_angle_beta                 86.364(9)
_cell_angle_gamma                63.763(8)
_cell_formula_units_Z            4
_cell_length_a                   13.262(3)
_cell_length_b                   13.508(2)
_cell_length_c                   24.549(4)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      2.57
_cell_volume                     3825.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50819
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.74520
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction  
;
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1717
_refine_ls_number_reflns         24785
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                17786
_reflns_number_total             24785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00013g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7215465--7215466.cif.'
_cod_database_code               7215465