18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects.
Merzlyakova, Elena; Wolf, Silke; Lebedkin, Sergei; Bayarjargal, Lkhamsuren; Neumeier, B. Lilli; Bartenbach, Daniel; Holzer, Christof; Klopper, Wim; Winkler, Bjoern; Kappes, Manfred; Feldmann, Claus; Journal of the American Chemical Society 143 (2021) 798–804; doi:10.1021/jacs.0c09454

data_4135581
_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
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_publ_section_title
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 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
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;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
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_computing_cell_refinement       'CELL, SELECT (STOE)'
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'(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.)'
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.641
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_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/[\s^2^(Fo^2^)+(0.0101P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                761
_reflns_number_total             1400
_reflns_threshold_expression     'I > 2\s(I)'
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_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
_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)
;
_shelx_res_checksum              31267
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_olex2_submission_special_instructions 'No special instructions were received'