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

data_4303621
_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_formula_moiety         'C16 H22 Ca O7, H2 O, 2(Cl)'
_chemical_formula_sum            'C16 H24 Ca Cl2 O8'
_chemical_formula_weight         455.33
_chemical_name_common            'phenacyl alcohol, calcium complex'
_chemical_name_systematic
;
2'-hydroxyacetophenone, calcium complex
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.374(3)
_cell_length_b                   23.314(5)
_cell_length_c                   12.458(3)
_cell_measurement_reflns_used    1571
_cell_measurement_temperature    120
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      0.0
_cell_volume                     2141.7(11)
_computing_data_collection       'Siemens SHELXTL PLUS (VMS)'
_computing_structure_refinement  'Full-Matrix Least Squares'
_computing_structure_solution    'Direct Methods'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Siemens R3m/V'
_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
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2467
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.6
_exptl_absorpt_correction_T_min  0.3
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Parkin, J. Appl. Cryst. 1995, 28, 53-56'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.42
_refine_diff_density_min         -0
_refine_ls_goodness_of_fit_all   0.64
_refine_ls_goodness_of_fit_ref   0.64
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2467
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+0.0239F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1424
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1571
_reflns_number_total             2467
_reflns_threshold_expression     F>6x\s(F)
_cod_data_source_file            ic901670r_si_001_1.cif
_cod_data_source_block           phenacyl_alcohol_calcium_complex
_cod_original_cell_volume        2141.9(11)
_cod_database_code               4303621