A structural study of alkaline earth metal complexes with hybrid disila-crown ethers
Dankert, Fabian; Reuter, Kirsten; Donsbach, Carsten; von Hänisch, Carsten; Dalton Trans.  (2017) –; doi:10.1039/C6DT04018G

data_7041306
_publ_section_title
;
 A structural study of alkaline earth metal complexes with hybrid
 disila-crown ethers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C6DT04018G
_journal_year                    2017
_chemical_formula_moiety         'C14 H32 I2 O6 Si2 Sr, C H2 Cl2'
_chemical_formula_sum            'C15 H34 Cl2 I2 O6 Si2 Sr'
_chemical_formula_weight         778.92
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.037(3)
_cell_length_b                   10.896(2)
_cell_length_c                   37.359(8)
_cell_measurement_reflns_used    14692
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.005
_cell_measurement_theta_min      2.38
_cell_volume                     5641(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            15303
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.008
_diffrn_reflns_theta_min         2.378
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_correction_T_min  0.4815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4078
_reflns_number_total             5516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04018g2.cif
_cod_data_source_block           compound5
_cod_database_code               7041306
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4A(0.036) H4B(0.036) H5A(0.036) H5B(0.036) H10A(0.042)
 H10B(0.042) H7A(0.034) H7B(0.034) H9A(0.04) H9B(0.04) H11A(0.04) H11B(0.04)
 H6A(0.039) H6B(0.039) H12A(0.042) H12B(0.042) H3A(0.037) H3B(0.037) H8A(0.036)
 H8B(0.036) H1A(0.067) H1B(0.067) H1C(0.067) H13A(0.068) H13B(0.068)
 H13C(0.068) H14A(0.073) H14B(0.073) H14C(0.073) H2A(0.057) H2B(0.057)
 H2C(0.057) H15A(0.062) H15B(0.062)
 Fixed X: H4A(-0.0332) H4B(-0.1002) H5A(-0.0804) H5B(0.0225) H10A(0.4526)
 H10B(0.5092) H7A(0.0912) H7B(0.1666) H9A(0.3739) H9B(0.4073) H11A(0.5302)
 H11B(0.474) H6A(0.0107) H6B(-0.0329) H12A(0.4666) H12B(0.4166) H3A(0.0188)
 H3B(-0.0155) H8A(0.2536) H8B(0.1974) H1A(0.1237) H1B(0.0282) H1C(0.1152)
 H13A(0.3657) H13B(0.4478) H13C(0.3605) H14A(0.3242) H14B(0.4237) H14C(0.3388)
 H2A(0.1191) H2B(0.0303) H2C(0.1251) H15A(0.7151) H15B(0.7281)
 Fixed Y: H4A(0.369) H4B(0.467) H5A(0.3021) H5B(0.2457) H10A(0.373)
 H10B(0.4978) H7A(0.4008) H7B(0.2987) H9A(0.5888) H9B(0.4745) H11A(0.5223)
 H11B(0.404) H6A(0.2525) H6B(0.3858) H12A(0.556) H12B(0.645) H3A(0.6179)
 H3B(0.5627) H8A(0.4666) H8B(0.5542) H1A(0.5259) H1B(0.544) H1C(0.6339)
 H13A(0.2912) H13B(0.3331) H13C(0.2565) H14A(0.6603) H14B(0.5932) H14C(0.5616)
 H2A(0.2403) H2B(0.2933) H2C(0.2597) H15A(0.4479) H15B(0.3058)
 Fixed Z: H4A(0.6192) H4B(0.5966) H5A(0.5542) H5B(0.5675) H10A(0.5554)
 H10B(0.5556) H7A(0.4681) H7B(0.483) H9A(0.5205) H9B(0.4999) H11A(0.6162)
 H11B(0.6252) H6A(0.5059) H6B(0.504) H12A(0.669) H12B(0.6386) H3A(0.6132)
 H3B(0.6479) H8A(0.4684) H8B(0.4913) H1A(0.7405) H1B(0.7129) H1C(0.7125)
 H13A(0.7269) H13B(0.7057) H13C(0.6859) H14A(0.7167) H14B(0.7266) H14C(0.7476)
 H2A(0.6692) H2B(0.6848) H2C(0.7111) H15A(0.6424) H15B(0.6481)
;
_shelx_res_checksum              63876
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'