Cholamide Dihydrate
Wahle, M. C.; Fanwick, P. E.; Byrn, S. R.; Acta Crystallographica Section C 53 (1997) 480–482; doi:10.1107/S0108270196014382

data_2006035
_publ_section_title
;
 Cholamide Dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              480
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270196014382
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C24 H41 N1 O4, 2H2 O1'
_chemical_formula_structural     'C24 H41 N1 O4, 2H2 O1'
_chemical_formula_sum            'C24 H45 N O6'
_chemical_formula_weight         443.63
_chemical_name_systematic
;
3\a,7\a,12\a-Trihydroxy-5\b-cholan-24-amide Dihydrate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.730(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3344(7)
_cell_length_b                   10.8162(7)
_cell_length_c                   11.3620(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      46
_cell_measurement_theta_min      40
_cell_volume                     1202.77(14)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN
_computing_structure_refinement  SHELXL93_(Sheldrick,_1993)
_computing_structure_solution    SIR_(Altomare_et_al.,_1994)_(direct_methods)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2717
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        3.35
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'known fragment'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment
;
H1N, H2N, H81O, H82O refined isotropically;
others not refined, U=1.3U~eq~ of bonding atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.130
_refine_ls_wR_factor_obs         0.114
_reflns_number_observed          2232
_reflns_number_total             2587
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1304.cif
_cod_data_source_block           CAMETO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1202.8(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H45 N1 O6'
_cod_database_code               2006035