Tetraaquabis(<small>D</small>-camphor-10-sulfonato)calcium(II)
Jeremić, Dejan; Kaluderović, Goran N.; Gómez-Ruiz, Santiago; Brčeski, Ilija; Andelković, Katarina K.; Acta Crystallographica Section C 65 (2009) m143–m145; doi:10.1107/S0108270109004193

data_2017067
_publ_section_title
;
 Tetraaquabis(<small>D</small>-camphor-10-sulfonato)calcium(II)
;
_journal_coeditor_code           SQ3182
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m143
_journal_page_last               m145
_journal_paper_doi               10.1107/S0108270109004193
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ca (C10 H15 O4 S2 (H2 O)4]'
_chemical_formula_moiety         'C20 H38 Ca O12 S2'
_chemical_formula_sum            'C20 H38 Ca O12 S2'
_chemical_formula_weight         574.7
_chemical_name_systematic
;
Tetraaquabis(<i>D</i>-camphor-10-sulfonato)calcium(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5020(2)
_cell_length_b                   10.8274(3)
_cell_length_c                   32.3927(9)
_cell_measurement_reflns_used    13622
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.2415
_cell_measurement_theta_min      3.1266
_cell_volume                     2631.17(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction Ltd, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction Ltd, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30549
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction Ltd, 2008); empirical absorption
correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.379
_refine_ls_abs_structure_details 'Flack (1983),  with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3008
_reflns_number_total             3263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               2017067
_cod_database_fobs_code          2017067