<i>trans</i>-Bis(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')diiodido(tetrahydrofuran-κ<i>O</i>)calcium(II)
Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias; Acta Crystallographica Section E 63 (2007) m3169–m3169; doi:10.1107/S1600536807059399

data_2216324
_publ_section_title
<i>trans</i>-Bis(1,2-dimethoxyethane-\k^2^<i>O</i>,<i>O</i>')diiodido(tetrahydrofuran-\k<i>O</i>)calcium(II)
_journal_coeditor_code           BT2622
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3169
_journal_page_last               m3169
_journal_paper_doi               10.1107/S1600536807059399
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ca I2 (C4 H8 O) (C4 H10 O2)2]'
_chemical_formula_moiety         'C12 H28 Ca I2 O5'
_chemical_formula_sum            'C12 H28 Ca I2 O5'
_chemical_formula_weight         546.22
_chemical_name_systematic
;
<i>trans</i>-Bis(1,2-dimethoxyethane-
\k^2^<i>O</i>,<i>O</i>')diiodido(tetrahydrofuran-\k<i>O</i>)calcium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.715(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8976(4)
_cell_length_b                   11.2682(4)
_cell_length_c                   15.2359(5)
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.51
_cell_volume                     2011.44(12)
_computing_cell_refinement       'DENZO  (Otwinowski  & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO  (Otwinowski  & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6625
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.936
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+3.2686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1892
_reflns_number_total             2279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2622.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216324
_cod_database_fobs_code          2216324