Hydrophobic Tetramer Structures of Cholic Acid
Wang, Xudong; Li, Chenxi; Duan, Yueqin; Lu, Yan; Crystal Growth & Design 14 (2014) 23–; doi:10.1021/cg401651t

data_4509939
_publ_section_title
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 Hydrophobic Tetramer Structures of Cholic Acid
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_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              23
_journal_paper_doi               10.1021/cg401651t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C24 H40 O5'
_chemical_formula_weight         368.24
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.602(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.334(5)
_cell_length_b                   7.7289(9)
_cell_length_c                   15.6202(18)
_cell_measurement_temperature    293(2)
_cell_volume                     4869.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.88560
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         7874
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      3.312
_refine_ls_R_factor_all          0.3820
_refine_ls_R_factor_gt           0.3699
_refine_ls_shift/su_max          0.456
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7092
_refine_ls_wR_factor_ref         0.7275
_reflns_number_gt                5852
_reflns_number_total             7874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401651t_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4509939