Dichlorido[2-(pyridin-2-yl-κ<i>N</i>)benzo[<i>b</i>][1,5]naphthyridine-κ<i>N</i>^1^]zinc
Ohtsu, Hideki; Oura, Takahiro; Takaoka, Mikio; Tsuge, Kiyoshi; Tanaka, Koji; IUCrData 1 (2016) x161093–; doi:10.1107/S2414314616010932

data_1543623
_publ_section_title
;
 Dichlorido[2-(pyridin-2-yl-\k<i>N</i>)benzo[<i>b</i>][1,5]naphthyridine-\k<i>N</i>^1^]zinc
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161093
_journal_paper_doi               10.1107/S2414314616010932
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn Cl2 (C17 H11 N3)]'
_chemical_formula_moiety         'C17 H11 Cl2 N3 Zn'
_chemical_formula_sum            'C17 H11 Cl2 N3 Zn'
_chemical_formula_weight         393.58
_chemical_name_systematic
Dichlorido[2-(pyridin-2-yl-\k<i>N</i>)benzo[<i>b</i>]-1,5-naphthyridine-\k<i>N</i>^1^]zinc
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.8395(7)
_cell_angle_beta                 79.2764(7)
_cell_angle_gamma                68.1246(7)
_cell_formula_units_Z            2
_cell_length_a                   7.90780(14)
_cell_length_b                   8.27871(15)
_cell_length_c                   13.4075(3)
_cell_measurement_reflns_used    6125
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.44
_cell_volume                     779.01(3)
_computing_cell_refinement
;
RAPID AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010), Mercury (Macrae <i>et al.</i>,
2008) and
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9141
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.345
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2338
_reflns_number_total             2799
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wm4019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        779.00(3)
_cod_database_code               1543623
_cod_database_fobs_code 1543623