Bis(benzo-15-crown-5-κ^5^<i>O</i>)strontium bis(triiodide)
Walbaum, Christine; Pantenburg, Ingo; Meyer, Gerd; Acta Crystallographica Section E 64 (2008) m747–; doi:10.1107/S1600536808012373

data_2218198
_publ_section_title
;
 Bis(benzo-15-crown-5-\k^5^<i>O</i>)strontium bis(triiodide)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m747
_journal_paper_doi               10.1107/S1600536808012373
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sr (C14 H20 O5)2] (I3)2'
_chemical_formula_moiety         'C28 H40 O10 Sr 2+, 2(I3 -)'
_chemical_formula_sum            'C28 H40 I6 O10 Sr'
_chemical_formula_weight         1385.62
_chemical_name_common
;
Bis(benzo-15-crown-5-\k^5^O)strontium bis(triiodide)
;
_chemical_name_systematic
;
Bis(1,4,7,10,13-pentaoxa[13]orthocyclophane)strontium bis(triiodide)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 90.245(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0127(17)
_cell_length_b                   12.8666(12)
_cell_length_c                   13.085(2)
_cell_measurement_reflns_used    1765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.79
_cell_volume                     2022.4(5)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'CIF-Editor (Wieczorrek, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       \f
_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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.1726
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18994
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    5.958
_exptl_absorpt_correction_T_max  0.4645
_exptl_absorpt_correction_T_min  0.3932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001); after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.718
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.709
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1779
_reflns_number_total             4869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2102.cif
_cod_data_source_block           I
_cod_original_cell_volume        2022.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218198
_cod_database_fobs_code          2218198