[2-(2,2'-Bipyridin-6-yl-κ^2^<i>N</i>^1^,<i>N</i>^1'^)benzo[<i>b</i>][1,5]naphthyridine-κ<i>N</i>^1^]dichloridozinc
Tezuka, Yosuke; Tsuge, Kiyoshi; Ohtsu, Hideki; IUCrData 1 (2016) x161779–; doi:10.1107/S241431461601779X

data_1544542
_publ_section_title
;
 [2-(2,2'-Bipyridin-6-yl-\k^2^<i>N</i>^1^,<i>N</i>^1'^)benzo[<i>b</i>][1,5]naphthyridine-\k<i>N</i>^1^]dichloridozinc
;
_journal_coeditor_code           BT4032
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161779
_journal_paper_doi               10.1107/S241431461601779X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn Cl2 (C22 H14 N4)]'
_chemical_formula_moiety         'C22 H14 Cl2 N4 Zn'
_chemical_formula_sum            'C22 H14 Cl2 N4 Zn'
_chemical_formula_weight         470.67
_chemical_name_systematic
'[2-(2,2'-Bipyridin-6-yl-\k^2^<i>N</i>^1^,<i>N</i>^1'^)benzo[<i>b</i>][1,5]naphthyridine-\k<i>N</i>^1^]dichloridozinc'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.8812(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8040(2)
_cell_length_b                   13.6433(3)
_cell_length_c                   13.2159(3)
_cell_measurement_reflns_used    16370
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.02
_cell_volume                     1929.65(7)
_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, 2016), Mercury (Macrae <i>et al.</i>,
2008) and
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         3.014
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^+2.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4050
_reflns_number_total             4400
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bt4032sup1.cif
_cod_data_source_block           I
_cod_database_code               1544542
_shelx_hkl_checksum              86365
_shelx_res_checksum              6710
_cod_database_fobs_code 1544542