#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208971.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208971
loop_
_publ_author_name
'Ma, Li'
'Yu, Naiqian'
'Chen, Susu'
'Deng, Hong'
_publ_section_title
;
 Construction of diverse CdII/ZnII coordination polymers based on
 5-(quinolyl)tetrazolate generated via in situ hydrothermal synthesis
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1352
_journal_paper_doi               10.1039/c2ce26323h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C10 H6 Cl N5 Zn '
_chemical_formula_sum            'C10 H6 Cl N5 Zn'
_chemical_formula_weight         297.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0261(10)
_cell_length_b                   8.7696(11)
_cell_length_c                   15.719(2)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.57
_cell_volume                     1092.8(2)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5370
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.472
_exptl_absorpt_correction_T_max  0.121
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.732
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+2.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                1637
_reflns_number_total             1972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26323h.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.28377(7) 0.82266(6) 1.18138(3) 0.0323(2) Uani 1 1 d .
N1 N 0.2841(5) 0.7048(4) 1.0689(2) 0.0323(9) Uani 1 1 d .
C9 C 0.2041(8) 0.3256(5) 0.9659(3) 0.0421(13) Uani 1 1 d .
H9 H 0.2145 0.2758 0.9147 0.051 Uiso 1 1 calc R
C1 C 0.3362(7) 0.7787(5) 1.0056(3) 0.0336(11) Uani 1 1 d .
H1 H 0.3652 0.8808 1.0145 0.040 Uiso 1 1 calc R
C7 C 0.1310(7) 0.3226(6) 1.1086(4) 0.0435(13) Uani 1 1 d .
H7 H 0.0912 0.2688 1.1523 0.052 Uiso 1 1 calc R
C2 C 0.3515(7) 0.7153(6) 0.9255(3) 0.0348(11) Uani 1 1 d .
C4 C 0.2502(6) 0.4813(5) 0.9769(3) 0.0333(11) Uani 1 1 d .
C6 C 0.1753(7) 0.4709(6) 1.1207(3) 0.0400(12) Uani 1 1 d .
H6 H 0.1645 0.5185 1.1724 0.048 Uiso 1 1 calc R
C5 C 0.2373(6) 0.5532(5) 1.0561(3) 0.0295(10) Uani 1 1 d .
C3 C 0.3102(7) 0.5652(5) 0.9117(3) 0.0348(11) Uani 1 1 d .
H3 H 0.3216 0.5190 0.8597 0.042 Uiso 1 1 calc R
C8 C 0.1448(7) 0.2492(6) 1.0301(3) 0.0451(13) Uani 1 1 d .
H8 H 0.1130 0.1476 1.0223 0.054 Uiso 1 1 calc R
C10 C 0.4233(7) 0.8146(5) 0.8650(3) 0.0331(11) Uani 1 1 d .
N2 N 0.5137(6) 0.9342(5) 0.8921(2) 0.0388(10) Uani 1 1 d .
N3 N 0.4124(6) 0.7987(4) 0.7794(2) 0.0345(9) Uani 1 1 d .
N4 N 0.5015(6) 0.9145(5) 0.7533(2) 0.0390(10) Uani 1 1 d .
N5 N 0.5612(6) 0.9934(5) 0.8219(2) 0.0372(10) Uani 1 1 d .
Cl1 Cl 0.0277(3) 0.9197(2) 1.19326(12) 0.0794(6) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Zn1 N5 101.25(17) 4_576 3_677
N3 Zn1 N1 108.87(16) 4_576 .
N5 Zn1 N1 107.06(16) 3_677 .
N3 Zn1 Cl1 119.90(13) 4_576 .
N5 Zn1 Cl1 105.68(13) 3_677 .
N1 Zn1 Cl1 112.67(14) . .
C1 N1 C5 118.4(4) . .
C1 N1 Zn1 116.8(3) . .
C5 N1 Zn1 124.9(3) . .
C8 C9 C4 119.9(5) . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
N1 C1 C2 124.8(4) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C6 C7 C8 120.4(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C3 C2 C1 118.2(4) . .
C3 C2 C10 125.3(4) . .
C1 C2 C10 116.4(4) . .
C3 C4 C5 119.3(4) . .
C3 C4 C9 121.8(4) . .
C5 C4 C9 118.9(4) . .
C7 C6 C5 120.6(5) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
N1 C5 C6 120.5(4) . .
N1 C5 C4 120.0(4) . .
C6 C5 C4 119.5(4) . .
C2 C3 C4 119.4(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C9 C8 C7 120.7(5) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
N2 C10 N3 110.8(4) . .
N2 C10 C2 121.2(4) . .
N3 C10 C2 128.0(4) . .
C10 N2 N5 105.0(4) . .
C10 N3 N4 105.9(4) . .
C10 N3 Zn1 140.0(4) . 4_575
N4 N3 Zn1 113.5(3) . 4_575
N5 N4 N3 107.0(3) . .
N4 N5 N2 111.3(4) . .
N4 N5 Zn1 122.9(3) . 3_677
N2 N5 Zn1 125.8(3) . 3_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.019(4) 4_576
Zn1 N5 2.043(4) 3_677
Zn1 N1 2.049(4) .
Zn1 Cl1 2.259(2) .
N1 C1 1.310(6) .
N1 C5 1.388(6) .
C9 C8 1.359(7) .
C9 C4 1.418(7) .
C9 H9 0.9300 .
C1 C2 1.398(6) .
C1 H1 0.9300 .
C7 C6 1.354(7) .
C7 C8 1.411(8) .
C7 H7 0.9300 .
C2 C3 1.367(7) .
C2 C10 1.472(7) .
C4 C3 1.406(7) .
C4 C5 1.413(6) .
C6 C5 1.399(6) .
C6 H6 0.9300 .
C3 H3 0.9300 .
C8 H8 0.9300 .
C10 N2 1.308(6) .
C10 N3 1.342(6) .
N2 N5 1.328(5) .
N3 N4 1.343(6) .
N3 Zn1 2.019(4) 4_575
N4 N5 1.307(5) .
N5 Zn1 2.043(4) 3_677
