Crystal and molecular structure of 1,25-dihydroxycholecalciferol
Suwińska, K.; Kutner, A.; Acta Crystallographica Section B 52 (1996) 550–554; doi:10.1107/S0108768195017071

data_2101530
_publ_section_title
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 Crystal and molecular structure of 1,25-dihydroxycholecalciferol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              550
_journal_page_last               554
_journal_paper_doi               10.1107/S0108768195017071
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C27 H50 O6'
_chemical_formula_weight         470.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.234(2)
_cell_length_b                   15.628(3)
_cell_length_c                   30.749(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     2995.7(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            3412
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.1(9)
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment
;H atoms were included in idealized positions except for OH and H~2~O
H atoms, which were located from difference density maps. All H atoms were
refined using a riding model
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_obs          0.0803
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2751
_refine_ls_wR_factor_obs         0.1854
_reflns_number_observed          1436
_reflns_number_total             3412
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na0072.cif
_cod_data_source_block           vitd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] 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^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2101530