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#$Date: 2021-02-04 02:41:16 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135581
loop_
_publ_author_name
'Merzlyakova, Elena'
'Wolf, Silke'
'Lebedkin, Sergei'
'Bayarjargal, Lkhamsuren'
'Neumeier, B. Lilli'
'Bartenbach, Daniel'
'Holzer, Christof'
'Klopper, Wim'
'Winkler, Bjoern'
'Kappes, Manfred'
'Feldmann, Claus'
_publ_contact_author
;
      Prof. Dr. Clas Feldmann
      Karlsruhe Institute of Technology (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Deutschland
;
_publ_section_title
;
 18-Crown-6 Coordinated Metal Halides with Bright Luminescence and
 Nonlinear Optical Effects.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              798
_journal_page_last               804
_journal_paper_doi               10.1021/jacs.0c09454
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         '2(I), C12 O6 Sr'
_chemical_formula_sum            'C12 H24 I2 O6 Sr'
_chemical_formula_weight         581.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_date             2020-03-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.996(3)
_cell_length_b                   10.864(2)
_cell_length_c                   8.0507(16)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      1.15
_cell_volume                     984.5(5)
_computing_cell_refinement       'CELL, SELECT (STOE)'
_computing_data_collection       'EXPOSE (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         2.606
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.890
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(X-RED, Data Reduction Program, Version 1.61.1, Stoe & Cie GmbH, Darmstadt 2014.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 2.17, Stoe & Cie GmbH, Darmstadt 2014.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.641
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.641
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                761
_reflns_number_total             1400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09454_si_012.cif
_cod_data_source_block           SrI2(18-crown-6)
_cod_original_cell_volume        984.4(4)
_cod_database_code               4135581
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: O1A(0.5) C1A(0.5) O1B(0.5) C1B(0.5) O2(0.5) C3(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.76673(4) 0.500000 0.87008(6) 0.04206(15) Uani 1 2 d S T P . .
Sr1 Sr 0.500000 0.500000 0.500000 0.0280(2) Uani 1 4 d S T P . .
O1A O 0.5436(5) 0.7428(5) 0.4895(8) 0.0427(14) Uani 0.5 1 d . . P A 1
C1A C 0.6175(9) 0.6286(11) 0.2110(14) 0.047(2) Uani 0.5 1 d . . P A 1
O1B O 0.5962(5) 0.5790(6) 0.2884(8) 0.0372(13) Uani 0.5 1 d . . P A 2
C1B C 0.6410(9) 0.7025(9) 0.3156(15) 0.050(2) Uani 0.5 1 d . . P A 2
O2 O 0.5768(5) 0.6691(7) 0.3378(8) 0.0405(14) Uani 0.5 1 d . . P A .
C2 C 0.5272(6) 0.7810(5) 0.2971(9) 0.0783(18) Uani 1 1 d . . . . .
C3 C 0.4942(10) 0.8320(8) 0.5600(16) 0.054(3) Uani 0.5 1 d . . P . .
C4 C 0.6803(5) 0.500000 0.2843(9) 0.0512(17) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Sr1 O1A 26.2(2) 5_666 6_565 ?
O1A Sr1 O1A 180.0 6_565 2_656 ?
O1A Sr1 O1A 153.8(2) 5_666 2_656 ?
O1A Sr1 O1A 180.0 5_666 . ?
O1A Sr1 O1A 153.8(2) 6_565 . ?
O1A Sr1 O1A 26.2(2) . 2_656 ?
O1A Sr1 O2 143.78(18) 2_656 6_565 ?
O1A Sr1 O2 120.71(19) 2_656 5_666 ?
O1A Sr1 O2 59.29(19) 6_565 5_666 ?
O1A Sr1 O2 143.78(18) 6_565 2_656 ?
O1A Sr1 O2 120.71(19) . 6_565 ?
O1A Sr1 O2 36.22(18) 2_656 2_656 ?
O1A Sr1 O2 120.71(19) 5_666 2_656 ?
O1A Sr1 O2 143.78(18) 5_666 . ?
O1A Sr1 O2 59.29(19) . 2_656 ?
O1A Sr1 O2 120.71(19) 6_565 . ?
O1A Sr1 O2 36.22(18) 5_666 5_666 ?
O1A Sr1 O2 36.22(18) . . ?
O1A Sr1 O2 143.78(18) . 5_666 ?
O1A Sr1 O2 59.29(19) 5_666 6_565 ?
O1A Sr1 O2 36.22(18) 6_565 6_565 ?
O1A Sr1 O2 59.29(19) 2_656 . ?
O1B Sr1 O1B 143.0(3) 2_656 . ?
O1B Sr1 O1B 180.0 5_666 . ?
O1B Sr1 O1B 37.0(3) 6_565 . ?
O1B Sr1 O2 155.92(15) 5_666 . ?
O1B Sr1 O2 24.08(15) . . ?
O1B Sr1 O2 61.0(2) 6_565 . ?
O1B Sr1 O2 119.0(2) 2_656 . ?
O2 Sr1 O2 94.9(3) . 2_656 ?
O2 Sr1 O2 85.1(3) 2_656 5_666 ?
O2 Sr1 O2 94.9(3) 6_565 5_666 ?
O2 Sr1 O2 85.1(3) . 6_565 ?
O2 Sr1 O2 180.0(2) . 5_666 ?
O2 Sr1 O2 180.00(19) 6_565 2_656 ?
C2 O1A Sr1 112.0(3) . . ?
C3 O1A Sr1 120.4(4) . . ?
C3 O1A C2 111.1(6) . . ?
O2 C1A C4 108.2(7) . . ?
C1B O1B Sr1 118.7(7) . . ?
C4 O1B Sr1 115.5(4) . . ?
C4 O1B C1B 108.3(7) . . ?
O1B C1B C2 101.1(8) . . ?
C1A O2 Sr1 119.3(7) . . ?
C2 O2 Sr1 119.0(4) . . ?
C2 O2 C1A 114.1(7) . . ?
O2 C2 O1A 72.3(4) . . ?
O2 C2 C1B 37.5(4) . . ?
O2 C2 C3 114.9(6) . 2_656 ?
C3 C2 O1A 42.6(4) 2_656 . ?
C3 C2 C1B 131.1(7) 2_656 . ?
O1A C3 O1A 56.7(6) 2_656 . ?
O1A C3 C2 73.1(6) 2_656 2_656 ?
C2 C3 O1A 111.4(6) 2_656 . ?
C1A C4 C1A 124.9(10) . 6_565 ?
O1B C4 O1B 75.4(6) 6_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sr1 3.2506(16) . ?
Sr1 O1A 2.708(6) . ?
Sr1 O1A 2.708(6) 2_656 ?
Sr1 O1A 2.708(6) 6_565 ?
Sr1 O1A 2.708(6) 5_666 ?
Sr1 O1B 2.707(7) 2_656 ?
Sr1 O1B 2.707(7) . ?
Sr1 O1B 2.707(7) 5_666 ?
Sr1 O1B 2.707(7) 6_565 ?
Sr1 O2 2.716(7) . ?
Sr1 O2 2.717(7) 5_666 ?
Sr1 O2 2.717(7) 2_656 ?
Sr1 O2 2.717(7) 6_565 ?
O1A C2 1.512(7) . ?
O1A C3 1.429(9) . ?
C1A O2 1.434(10) . ?
C1A C4 1.576(11) . ?
O1B C1B 1.435(11) . ?
O1B C4 1.403(8) . ?
C1B C2 1.648(13) . ?
O2 C2 1.337(8) . ?
C2 C3 1.424(10) 2_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1A C2 O2 -38.0(5) . . . . ?
Sr1 O1A C2 C3 143.0(7) . . . 2_656 ?
Sr1 O1A C3 O1A -24.2(7) . . . 2_656 ?
Sr1 O1A C3 C2 26.7(10) . . . 2_656 ?
Sr1 O1B C1B C2 -50.5(7) . . . . ?
Sr1 O1B C4 O1B 35.6(5) . . . 6_565 ?
Sr1 O2 C2 O1A 40.6(4) . . . . ?
Sr1 O2 C2 C1B 167.2(9) . . . . ?
Sr1 O2 C2 C3 41.4(8) . . . 2_656 ?
C1A O2 C2 O1A -170.0(8) . . . . ?
C1A O2 C2 C3 -169.2(9) . . . 2_656 ?
O1B C1B C2 O2 23.0(5) . . . . ?
O1B C1B C2 C3 100.4(9) . . . 2_656 ?
C1B O1B C4 O1B 171.5(5) . . . 6_565 ?
O2 C1A C4 C1A 94.0(10) . . . 6_565 ?
C2 O1A C3 O1A 109.6(8) . . . 2_656 ?
C2 O1A C3 C2 160.4(6) . . . 2_656 ?
C3 O1A C2 O2 -175.8(7) . . . . ?
C3 O1A C2 C3 5.3(10) . . . 2_656 ?
C4 C1A O2 Sr1 -34.1(9) . . . . ?
C4 C1A O2 C2 176.6(6) . . . . ?
C4 O1B C1B C2 175.1(5) . . . . ?
