Chloridobis[2-(pyridin-2-yl-κ<i>N</i>)benzo[<i>b</i>][1,5]naphthyridine-κ<i>N</i>^1^]copper(II) perchlorate acetonitrile disolvate
Ohtsu, Hideki; Tezuka, Yosuke; Narita, Michitari; Tsuge, Kiyoshi; Tanaka, Koji; IUCrData 1 (2016) x161562–; doi:10.1107/S2414314616015625

data_1544276
_publ_section_title
;
 Chloridobis[2-(pyridin-2-yl-\k<i>N</i>)benzo[<i>b</i>][1,5]naphthyridine-\k<i>N</i>^1^]copper(II)
 perchlorate acetonitrile disolvate
;
_journal_coeditor_code           BT4028
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161562
_journal_paper_doi               10.1107/S2414314616015625
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Cu Cl (C17 H11 N3)2] Cl O4, 2C2 H3 N'
_chemical_formula_moiety         'C34 H22 Cl1 Cu N6 +, Cl O4 -, 2C2 H3 N'
_chemical_formula_sum            'C38 H28 Cl2 Cu N8 O4'
_chemical_formula_weight         795.14
_chemical_name_systematic
'Chloridobis[2-(pyridin-2-yl-\k<i>N</i>)benzo[<i>b</i>][1,5]naphthyridine-\k<i>N</i>^1^]copper(II) perchlorate acetonitrile disolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.53614(16)
_cell_length_b                   30.5246(6)
_cell_length_c                   15.4918(4)
_cell_measurement_reflns_used    21593
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.00
_cell_volume                     3563.70(14)
_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  0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1628.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0731P)^2^+2.7626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                3235
_reflns_number_total             4072
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bt4028sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3563.71(13)
_cod_database_code               1544276
_shelx_hkl_checksum              4451
_shelx_res_checksum              88147
_cod_database_fobs_code 1544276