#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508626
loop_
_publ_author_name
'Wei, Kai-Ju'
'Xie, Yong-Shu'
'Ni, Jia'
'Zhang, Min'
'Liu, Qing-Liang'
_publ_section_title
;
 Syntheses, Crystal Structures, and Photoluminescent Properties of a
 Series of M(II) Coordination Polymers Containing M−X2−M
 Bridges: From 1-D Chains to 2-D Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1341
_journal_paper_doi               10.1021/cg0505822
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C25 H19 Cl4 N7 O0 Zn2'
_chemical_formula_weight         690.01
_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                 110.960(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.875(2)
_cell_length_b                   15.131(2)
_cell_length_c                   12.1758(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2731.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8359
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0492
_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)+(0.0434P)²+0.9864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2084
_reflns_number_total             3079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505822sup2.cif
_cod_data_source_block           1015am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2731.1(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508626
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_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
C1 C 0.3294(3) 0.4183(2) 0.7418(3) 0.0415(10) Uani 1 1 d .
H1 H 0.2793 0.4483 0.6916 0.050 Uiso 1 1 calc R
C2 C 0.4027(3) 0.4655(2) 0.8066(3) 0.0434(10) Uani 1 1 d .
H2 H 0.4025 0.5268 0.8013 0.052 Uiso 1 1 calc R
C3 C 0.4776(3) 0.4218(2) 0.8806(3) 0.0382(9) Uani 1 1 d .
H3 H 0.5291 0.4532 0.9241 0.046 Uiso 1 1 calc R
C4 C 0.4753(2) 0.3312(2) 0.8895(3) 0.0320(8) Uani 1 1 d .
H4 H 0.5245 0.3003 0.9403 0.038 Uiso 1 1 calc R
C5 C 0.3983(2) 0.2874(2) 0.8212(3) 0.0271(8) Uani 1 1 d .
C6 C 0.3289(2) 0.1616(2) 0.8809(3) 0.0278(8) Uani 1 1 d .
C7 C 0.3562(3) 0.1086(2) 0.9796(3) 0.0384(9) Uani 1 1 d .
H7 H 0.4161 0.0912 1.0144 0.046 Uiso 1 1 calc R
C8 C 0.2924(3) 0.0821(3) 1.0254(4) 0.0507(11) Uani 1 1 d .
H8 H 0.3079 0.0440 1.0895 0.061 Uiso 1 1 calc R
C9 C 0.2055(3) 0.1126(3) 0.9749(4) 0.0534(12) Uani 1 1 d .
H9 H 0.1621 0.0965 1.0059 0.064 Uiso 1 1 calc R
C10 C 0.1834(3) 0.1665(3) 0.8795(4) 0.0457(11) Uani 1 1 d .
H10 H 0.1249 0.1883 0.8474 0.055 Uiso 1 1 calc R
C11 C 0.4465(2) 0.1393(2) 0.7926(3) 0.0242(7) Uani 1 1 d .
C12 C 0.4437(2) 0.0480(2) 0.7944(3) 0.0323(8) Uani 1 1 d .
H12 H 0.4054 0.0180 0.8243 0.039 Uiso 1 1 calc R
C13 C 0.5000 0.0035(3) 0.7500 0.0337(12) Uani 1 2 d S
H13 H 0.5000 -0.0580 0.7500 0.040 Uiso 1 2 calc SR
Cl1 Cl 0.22030(8) 0.13905(7) 0.55310(9) 0.0541(3) Uani 1 1 d .
Cl2 Cl 0.09059(8) 0.32765(8) 0.62828(12) 0.0804(5) Uani 1 1 d .
N1 N 0.3263(2) 0.32923(17) 0.7470(2) 0.0307(7) Uani 1 1 d .
N2 N 0.39013(18) 0.19362(16) 0.8296(2) 0.0270(7) Uani 1 1 d .
N3 N 0.2439(2) 0.18922(19) 0.8298(3) 0.0335(7) Uani 1 1 d .
N4 N 0.5000 0.1837(2) 0.7500 0.0267(9) Uani 1 2 d S
Zn1 Zn 0.21562(3) 0.25209(3) 0.66498(4) 0.04276(18) 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'
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
_geom_angle_site_symmetry_1
N1 C1 C2 122.6(4) .
N1 C1 H1 118.7 .
C2 C1 H1 118.7 .
C1 C2 C3 119.3(3) .
C1 C2 H2 120.4 .
C3 C2 H2 120.4 .
C2 C3 C4 119.3(4) .
C2 C3 H3 120.4 .
C4 C3 H3 120.4 .
C5 C4 C3 118.3(3) .
C5 C4 H4 120.9 .
C3 C4 H4 120.9 .
N1 C5 C4 122.7(3) .
N1 C5 N2 116.1(3) .
C4 C5 N2 121.1(3) .
N3 C6 C7 122.6(3) .
N3 C6 N2 115.2(3) .
C7 C6 N2 122.1(3) .
C6 C7 C8 118.3(4) .
C6 C7 H7 120.8 .
C8 C7 H7 120.8 .
C9 C8 C7 119.1(4) .
C9 C8 H8 120.5 .
C7 C8 H8 120.5 .
C10 C9 C8 119.7(4) .
C10 C9 H9 120.1 .
C8 C9 H9 120.1 .
N3 C10 C9 121.9(4) .
N3 C10 H10 119.1 .
C9 C10 H10 119.1 .
N4 C11 C12 122.8(3) .
N4 C11 N2 113.6(3) .
C12 C11 N2 123.6(3) .
C13 C12 C11 117.0(3) .
C13 C12 H12 121.5 .
C11 C12 H12 121.5 .
C12 C13 C12 121.4(4) 2_656
C12 C13 H13 119.3 2_656
C12 C13 H13 119.3 .
C5 N1 C1 117.8(3) .
C5 N1 Zn1 115.9(2) .
C1 N1 Zn1 125.9(3) .
C11 N2 C6 124.0(3) .
C11 N2 C5 118.3(3) .
C6 N2 C5 117.6(3) .
C6 N3 C10 118.3(3) .
C6 N3 Zn1 114.8(2) .
C10 N3 Zn1 126.5(3) .
C11 N4 C11 119.1(4) 2_656
N1 Zn1 N3 86.53(11) .
N1 Zn1 Cl2 110.99(9) .
N3 Zn1 Cl2 107.28(9) .
N1 Zn1 Cl1 122.09(8) .
N3 Zn1 Cl1 101.20(8) .
Cl2 Zn1 Cl1 120.44(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(4) .
C1 C2 1.352(5) .
C1 H1 0.9300 .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.378(5) .
C3 H3 0.9300 .
C4 C5 1.378(5) .
C4 H4 0.9300 .
C5 N1 1.335(4) .
C5 N2 1.432(4) .
C6 N3 1.334(4) .
C6 C7 1.379(5) .
C6 N2 1.416(4) .
C7 C8 1.379(5) .
C7 H7 0.9300 .
C8 C9 1.373(6) .
C8 H8 0.9300 .
C9 C10 1.359(6) .
C9 H9 0.9300 .
C10 N3 1.351(5) .
C10 H10 0.9300 .
C11 N4 1.326(4) .
C11 C12 1.383(4) .
C11 N2 1.402(4) .
C12 C13 1.376(4) .
C12 H12 0.9300 .
C13 C12 1.376(4) 2_656
C13 H13 0.9300 .
Cl1 Zn1 2.2045(10) .
Cl2 Zn1 2.1935(12) .
N1 Zn1 2.047(3) .
N3 Zn1 2.119(3) .
N4 C11 1.326(4) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.4(6) .
C1 C2 C3 C4 -1.9(6) .
C2 C3 C4 C5 1.6(5) .
C3 C4 C5 N1 0.2(5) .
C3 C4 C5 N2 -177.5(3) .
N3 C6 C7 C8 1.2(5) .
N2 C6 C7 C8 178.5(3) .
C6 C7 C8 C9 -3.1(6) .
C7 C8 C9 C10 1.6(6) .
C8 C9 C10 N3 2.0(6) .
N4 C11 C12 C13 0.4(5) .
N2 C11 C12 C13 176.9(3) .
C11 C12 C13 C12 -0.2(2) 2_656
C4 C5 N1 C1 -1.6(5) .
N2 C5 N1 C1 176.2(3) .
C4 C5 N1 Zn1 -175.0(3) .
N2 C5 N1 Zn1 2.8(4) .
C2 C1 N1 C5 1.3(5) .
C2 C1 N1 Zn1 174.0(3) .
N4 C11 N2 C6 -178.3(3) .
C12 C11 N2 C6 4.9(5) .
N4 C11 N2 C5 -1.9(4) .
C12 C11 N2 C5 -178.7(3) .
N3 C6 N2 C11 -126.9(3) .
C7 C6 N2 C11 55.7(5) .
N3 C6 N2 C5 56.7(4) .
C7 C6 N2 C5 -120.7(4) .
N1 C5 N2 C11 115.6(3) .
C4 C5 N2 C11 -66.6(4) .
N1 C5 N2 C6 -67.8(4) .
C4 C5 N2 C6 110.0(4) .
C7 C6 N3 C10 2.2(5) .
N2 C6 N3 C10 -175.2(3) .
C7 C6 N3 Zn1 -170.6(3) .
N2 C6 N3 Zn1 12.0(4) .
C9 C10 N3 C6 -3.9(5) .
C9 C10 N3 Zn1 168.0(3) .
C12 C11 N4 C11 -0.2(2) 2_656
N2 C11 N4 C11 -177.0(3) 2_656
C5 N1 Zn1 N3 42.0(2) .
C1 N1 Zn1 N3 -130.8(3) .
C5 N1 Zn1 Cl2 149.2(2) .
C1 N1 Zn1 Cl2 -23.7(3) .
C5 N1 Zn1 Cl1 -59.1(3) .
C1 N1 Zn1 Cl1 128.1(3) .
C6 N3 Zn1 N1 -50.9(2) .
C10 N3 Zn1 N1 137.0(3) .
C6 N3 Zn1 Cl2 -161.8(2) .
C10 N3 Zn1 Cl2 26.1(3) .
C6 N3 Zn1 Cl1 71.1(2) .
C10 N3 Zn1 Cl1 -101.0(3) .
