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_7039750
_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 Cl N3'
_chemical_formula_sum            'C19 H12 Cl N3'
_chemical_formula_weight         317.77
_chemical_melting_point          487.1
_chemical_name_common            PPQZC
_chemical_name_systematic        6-chloro-4-phenyl-2-(pyridin-2-yl)quinazoline
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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;
2016-06-28 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.481(12)
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_cell_formula_units_Z            2
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_cell_measurement_temperature    293(2)
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_cell_volume                     757.3(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
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_computing_data_collection
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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,
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(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    ORTEP-III
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_diffrn_reflns_av_unetI/netI     0.0338
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_full        25.242
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; 
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             328
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_exptl_crystal_size_min          0.05
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0645
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.1236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2274
_reflns_number_total             3100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02139e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7039750--7039754.cif.'
_cod_database_code               7039750
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50299