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

data_4303623
_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         'C21 H38 Ca O9, 2(Cl)'
_chemical_formula_sum            'C21 H38 Ca Cl2 O9'
_chemical_formula_weight         545.5
_chemical_name_common            'hydrocortisone, calcium complex'
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.310(2)
_cell_length_b                   14.144(3)
_cell_length_c                   29.431(5)
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     2626.7(11)
_computing_data_collection       'Enraf-Nonius CAD-4'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'omega-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_all   2.21
_refine_ls_goodness_of_fit_ref   2.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2382
_refine_ls_restrained_S_all      2.21
_refine_ls_restrained_S_obs      2.32
_refine_ls_R_factor_all          0.046
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_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
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_cod_data_source_file            ic901670r_si_001_3.cif
_cod_data_source_block           hydrocortisone_calcium_complex
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