#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/26/2212607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212607
loop_
_publ_author_name
'Feng-Chen Zhou'
'Wei Fang'
'En-Jie Dong'
'Chuan-Bi Li'
_publ_section_title
Dichlorobis(dipyrido[3,2-a:2'3'-c]phenazine-κ²N,N)zinc(II)
_journal_coeditor_code           HY2031
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m660
_journal_page_last               m661
_journal_paper_doi               10.1107/S1600536807000050
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn Cl2(C18 H10 N4)2]'
_chemical_formula_moiety         'C36 H20 Cl2 N8 Zn'
_chemical_formula_sum            'C36 H20 Cl2 N8 Zn'
_chemical_formula_weight         700.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3463(17)
_cell_length_b                   12.336(3)
_cell_length_c                   27.965(6)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.91
_cell_volume                     2867.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8137
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+1.7051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2735
_reflns_number_total             2948
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        2867.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212607
_cod_database_fobs_code          2212607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.0000 0.35440(2) 0.2500 0.03082(11) Uani d S 1
Cl Cl1 0.16264(5) 0.22826(4) 0.298839(15) 0.03850(13) Uani d . 1
N N4 -0.04143(19) 0.63611(12) 0.04499(5) 0.0367(3) Uani d . 1
N N2 0.18330(16) 0.38468(12) 0.20042(5) 0.0300(3) Uani d . 1
N N3 0.26546(18) 0.53814(12) 0.04673(5) 0.0355(3) Uani d . 1
C C15 0.4341(2) 0.35281(15) 0.16770(7) 0.0393(4) Uani d . 1
H H15A 0.5354 0.3209 0.1709 0.047 Uiso calc R 1
C C5 0.0210(2) 0.58030(13) 0.08250(6) 0.0315(3) Uani d . 1
C C6 0.0478(2) 0.64349(14) 0.00697(6) 0.0357(4) Uani d . 1
C C13 0.23607(19) 0.46584(13) 0.12505(6) 0.0302(3) Uani d . 1
C C17 0.13909(19) 0.44967(13) 0.16282(5) 0.0278(3) Uani d . 1
C C12 0.1763(2) 0.53048(13) 0.08347(6) 0.0312(3) Uani d . 1
C C16 0.3276(2) 0.33778(15) 0.20259(6) 0.0348(4) Uani d . 1
H H16A 0.3584 0.2931 0.2286 0.042 Uiso calc R 1
C C14 0.3868(2) 0.41578(16) 0.12841(6) 0.0381(4) Uani d . 1
H H14A 0.4549 0.4250 0.1042 0.046 Uiso calc R 1
C C11 0.2024(2) 0.59433(14) 0.00792(6) 0.0347(4) Uani d . 1
C C9 0.2278(3) 0.66024(16) -0.07212(7) 0.0440(4) Uani d . 1
H H9A 0.2864 0.6664 -0.0988 0.053 Uiso calc R 1
C C10 0.2913(2) 0.60467(17) -0.03276(6) 0.0423(4) Uani d . 1
H H10A 0.3929 0.5736 -0.0326 0.051 Uiso calc R 1
C C7 -0.0144(2) 0.70037(16) -0.03457(7) 0.0436(4) Uani d . 1
H H7A -0.1158 0.7321 -0.0356 0.052 Uiso calc R 1
C C8 0.0743(3) 0.70858(16) -0.07296(6) 0.0446(4) Uani d . 1
H H8A 0.0333 0.7465 -0.1001 0.054 Uiso calc R 1
C C18 -0.01687(19) 0.50336(13) 0.16236(5) 0.0284(3) Uani d . 1
C C4 -0.0743(2) 0.56735(13) 0.12364(6) 0.0309(3) Uani d . 1
C C3 -0.2262(2) 0.61506(15) 0.12489(7) 0.0394(4) Uani d . 1
H H3B -0.2698 0.6569 0.0993 0.047 Uiso calc R 1
N N1 -0.10110(17) 0.48612(11) 0.20088(5) 0.0315(3) Uani d . 1
C C1 -0.2428(2) 0.53491(15) 0.20163(6) 0.0375(4) Uani d . 1
H H1A -0.2997 0.5255 0.2284 0.045 Uiso calc R 1
C C2 -0.3100(2) 0.59923(16) 0.16441(7) 0.0420(4) Uani d . 1
H H2A -0.4102 0.6311 0.1662 0.050 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Zn1 N2 . 2 160.32(8)
N2 Zn1 N1 . 2 91.05(5)
N2 Zn1 N1 2 2 74.58(5)
N2 Zn1 N1 . . 74.58(5)
N2 Zn1 N1 2 . 91.05(5)
N1 Zn1 N1 2 . 87.17(7)
N2 Zn1 Cl1 . 2 98.14(4)
N2 Zn1 Cl1 2 2 94.54(4)
N1 Zn1 Cl1 2 2 167.84(4)
N1 Zn1 Cl1 . 2 87.63(4)
N2 Zn1 Cl1 . . 94.54(4)
N2 Zn1 Cl1 2 . 98.14(4)
N1 Zn1 Cl1 2 . 87.63(4)
N1 Zn1 Cl1 . . 167.84(4)
Cl1 Zn1 Cl1 2 . 99.48(3)
C5 N4 C6 . . 116.88(16)
C16 N2 C17 . . 118.50(14)
C16 N2 Zn1 . . 125.29(11)
C17 N2 Zn1 . . 115.99(10)
C12 N3 C11 . . 116.92(15)
C14 C15 C16 . . 118.75(16)
C14 C15 H15A . . 120.6
C16 C15 H15A . . 120.6
N4 C5 C12 . . 122.02(15)
N4 C5 C4 . . 118.46(15)
C12 C5 C4 . . 119.50(14)
N4 C6 C7 . . 119.35(17)
N4 C6 C11 . . 121.18(15)
C7 C6 C11 . . 119.48(16)
C14 C13 C17 . . 117.64(15)
C14 C13 C12 . . 122.43(15)
C17 C13 C12 . . 119.90(15)
N2 C17 C13 . . 122.45(15)
N2 C17 C18 . . 117.31(13)
C13 C17 C18 . . 120.23(14)
N3 C12 C5 . . 121.67(15)
N3 C12 C13 . . 118.72(15)
C5 C12 C13 . . 119.57(14)
N2 C16 C15 . . 122.84(16)
N2 C16 H16A . . 118.6
C15 C16 H16A . . 118.6
C15 C14 C13 . . 119.72(15)
C15 C14 H14A . . 120.1
C13 C14 H14A . . 120.1
N3 C11 C10 . . 119.66(17)
N3 C11 C6 . . 121.32(15)
C10 C11 C6 . . 119.02(16)
C10 C9 C8 . . 120.84(17)
C10 C9 H9A . . 119.6
C8 C9 H9A . . 119.6
C9 C10 C11 . . 119.95(19)
C9 C10 H10A . . 120.0
C11 C10 H10A . . 120.0
C8 C7 C6 . . 119.88(19)
C8 C7 H7A . . 120.1
C6 C7 H7A . . 120.1
C7 C8 C9 . . 120.83(17)
C7 C8 H8A . . 119.6
C9 C8 H8A . . 119.6
N1 C18 C4 . . 122.76(15)
N1 C18 C17 . . 116.58(14)
C4 C18 C17 . . 120.65(14)
C18 C4 C3 . . 117.96(15)
C18 C4 C5 . . 119.99(15)
C3 C4 C5 . . 122.01(15)
C2 C3 C4 . . 119.17(16)
C2 C3 H3B . . 120.4
C4 C3 H3B . . 120.4
C1 N1 C18 . . 117.86(14)
C1 N1 Zn1 . . 127.23(11)
C18 N1 Zn1 . . 114.02(10)
N1 C1 C2 . . 123.24(16)
N1 C1 H1A . . 118.4
C2 C1 H1A . . 118.4
C3 C2 C1 . . 118.97(16)
C3 C2 H2A . . 120.5
C1 C2 H2A . . 120.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 N2 . 2.1867(15)
Zn1 N2 2 2.1867(15)
Zn1 N1 2 2.2433(15)
Zn1 N1 . 2.2433(15)
Zn1 Cl1 2 2.4079(7)
Zn1 Cl1 . 2.4079(7)
N4 C5 . 1.322(2)
N4 C6 . 1.355(2)
N2 C16 . 1.333(2)
N2 C17 . 1.347(2)
N3 C12 . 1.325(2)
N3 C11 . 1.354(2)
C15 C14 . 1.374(2)
C15 C16 . 1.389(2)
C15 H15A . 0.9300
C5 C12 . 1.432(2)
C5 C4 . 1.465(2)
C6 C7 . 1.416(2)
C6 C11 . 1.423(3)
C13 C14 . 1.397(2)
C13 C17 . 1.401(2)
C13 C12 . 1.461(2)
C17 C18 . 1.460(2)
C16 H16A . 0.9300
C14 H14A . 0.9300
C11 C10 . 1.419(2)
C9 C10 . 1.363(3)
C9 C8 . 1.412(3)
C9 H9A . 0.9300
C10 H10A . 0.9300
C7 C8 . 1.361(3)
C7 H7A . 0.9300
C8 H8A . 0.9300
C18 N1 . 1.355(2)
C18 C4 . 1.390(2)
C4 C3 . 1.401(2)
C3 C2 . 1.374(3)
C3 H3B . 0.9300
N1 C1 . 1.329(2)
C1 C2 . 1.387(3)
C1 H1A . 0.9300
C2 H2A . 0.9300
