Anion directed structural diversity in zinc complexes with conformationally flexible quinazoline ligand: structural, spectral and theoretical studies.
Dwivedi, Nidhi; Panja, Sumit Kumar; Monika, ?; Saha, Satyen; Sunkari, Sailaja S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12053–12068; doi:10.1039/c6dt02139e

data_7039754
_publ_section_title
;
 Anion directed structural diversity in zinc complexes with
 conformationally flexible quinazoline ligand: structural, spectral and
 theoretical studies.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12053
_journal_page_last               12068
_journal_paper_doi               10.1039/c6dt02139e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C19 H12 Cl3 N3 Zn'
_chemical_formula_sum            'C19 H12 Cl3 N3 Zn'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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;
2016-06-28 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    ORTEP-III
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.614
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_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.400
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_refine_ls_abs_structure_details
;
 Flack x determined using 706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.528
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.600
_reflns_number_gt                2655
_reflns_number_total             3731
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7039750--7039754.cif.'
_cod_database_code               7039754
_shelx_shelxl_version_number     2014/7
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