Calcium Complexation by Corticosteroids
Melanie R. Hauser; Kenneth M. Doxsee; Håkon Hope; Inorganic Chemistry 48 (2009) 10780–10788; doi:10.1021/ic901670r

data_4303622
_publ_contact_author_address
;    Department of Chemistry
    University of Oregon
    Eugene, OR
    USA
    97403
;
_publ_contact_author_email       doxsee@uoregon.edu
_publ_contact_author_name        'Kenneth M. Doxsee'
_publ_section_title
;
Calcium Complexation by Corticosteroids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10780
_journal_page_last               10788
_journal_paper_doi               10.1021/ic901670r
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C46 H72 Ca O14, 2(H2 O), 2(Cl)'
_chemical_formula_sum            'C46 H76 Ca Cl2 O16'
_chemical_formula_weight         996.067
_chemical_name_common            'cortisone, Ca2+ complex'
_chemical_name_systematic
; 
Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy- (7CI,9CI), Ca complex
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.715(5)
_cell_length_b                   32.469(7)
_cell_length_c                   16.000(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    292
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     5047(3)
_computing_data_collection       'Enraf-Nonius CAD-4'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.15
_diffrn_reflns_av_sigmaI/netI    1756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2491
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.86
_refine_diff_density_min         -1.16
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_goodness_of_fit_ref   1.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2492
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                1757
_reflns_number_total             2491
_reflns_threshold_expression     >1sigma(I)
_cod_data_source_file            ic901670r_si_001_2.cif
_cod_data_source_block           cortisone_calcium_complex
_cod_original_sg_symbol_Hall     C2c2
_cod_database_code               4303622