Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes
Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 69 (2013) 43–; doi:10.1107/S2052519212050439

data_2021876
_publ_section_title
;
 Weak intermolecular hydrogen and halogen interactions in an isomorphous
 halogen series of pseudoterpyridine ZnIIcomplexes
;
_journal_coeditor_code           EB5021
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              43
_journal_paper_doi               10.1107/S2052519212050439
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C38 H26 Br4 N6 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H26 Br4 F6 N6 O6 S2 Zn'
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_cell_angle_gamma                89.483(5)
_cell_formula_units_Z            2
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
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_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
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_diffrn_detector_area_resol_mean 16.0143
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_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Agilent Technologies, Gemini'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    1.759
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 24.5 6.90 13.3 14.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1402
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_cod_depositor_comments
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The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2021876