#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:23:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179662 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/15/4511559.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_4511559
loop_
_publ_author_name
'Yi, Long'
'Yang, Xing'
'Lu, Tongbu'
'Cheng, Peng'
_publ_section_title
;
 Self-Assembly of Right-Handed Helical Infinite Chain, One- and
 Two-Dimensional Coordination Polymers Tuned via Anions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1215
_journal_paper_doi               10.1021/cg049587+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C6 H8 Cl2 N6 Zn'
_chemical_formula_weight         300.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.631(3)
_cell_length_b                   9.631(3)
_cell_length_c                   12.325(4)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.69
_cell_volume                     1143.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6869
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.4910
_exptl_absorpt_correction_T_min  0.3693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+2.9726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                1115
_reflns_number_total             1259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049587%2Bsi20041208_123349.cif
_cod_data_source_block           07102m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               4511559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 1.30866(8) 1.30866(8) 0.0000 0.0408(4) Uani 1 2 d S
Cl1 Cl 1.3155(9) 1.4524(10) -0.1473(7) 0.0302(12) Uani 0.50 1 d P
N2 N 0.9192(6) 1.2520(6) 0.1336(5) 0.0388(12) Uani 1 1 d .
N1 N 1.1128(6) 1.3146(6) 0.0582(5) 0.0406(12) Uani 1 1 d .
C3 C 0.8119(7) 1.1693(8) 0.1888(6) 0.0472(16) Uani 1 1 d .
H3A H 0.8214 1.0721 0.1695 0.057 Uiso 1 1 calc R
H3B H 0.7203 1.2005 0.1670 0.057 Uiso 1 1 calc R
C1 C 1.0429(8) 1.2092(8) 0.1054(7) 0.0485(18) Uani 1 1 d .
H1 H 1.0773 1.1200 0.1161 0.058 Uiso 1 1 calc R
N3 N 0.8989(7) 1.3870(6) 0.1057(5) 0.0443(14) Uani 1 1 d .
C2 C 1.0210(7) 1.4190(7) 0.0608(6) 0.0404(14) Uani 1 1 d .
H2 H 1.0407 1.5069 0.0335 0.048 Uiso 1 1 calc R
Cl1' Cl 1.3402(9) 1.4759(10) -0.1257(8) 0.0344(16) Uani 0.50 1 d P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0327(4) 0.0327(4) 0.0571(7) -0.0068(4) 0.0068(4) -0.0043(4)
Cl1 0.022(3) 0.028(3) 0.041(3) 0.005(2) -0.001(2) -0.013(2)
N2 0.029(3) 0.041(3) 0.047(3) 0.006(3) 0.009(2) -0.008(2)
N1 0.033(3) 0.034(3) 0.055(3) 0.001(3) 0.008(2) -0.004(2)
C3 0.032(3) 0.052(4) 0.057(4) 0.010(3) 0.009(3) -0.005(3)
C1 0.041(4) 0.035(4) 0.070(5) 0.008(3) 0.012(3) 0.003(3)
N3 0.041(3) 0.039(3) 0.053(3) 0.007(3) 0.002(3) 0.004(2)
C2 0.041(4) 0.038(3) 0.042(3) 0.006(3) 0.003(3) 0.000(3)
Cl1' 0.024(3) 0.025(3) 0.055(4) 0.006(2) -0.003(2) -0.0149(18)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 100.3(3) 7 .
N1 Zn1 Cl1' 110.5(3) 7 7
N1 Zn1 Cl1' 114.8(3) . 7
N1 Zn1 Cl1' 114.8(3) 7 .
N1 Zn1 Cl1' 110.5(3) . .
Cl1' Zn1 Cl1' 106.2(3) 7 .
N1 Zn1 Cl1 107.0(3) 7 7
N1 Zn1 Cl1 106.4(3) . 7
Cl1' Zn1 Cl1 10.7(2) 7 7
Cl1' Zn1 Cl1 116.36(19) . 7
N1 Zn1 Cl1 106.4(3) 7 .
N1 Zn1 Cl1 107.0(3) . .
Cl1' Zn1 Cl1 116.36(19) 7 .
Cl1' Zn1 Cl1 10.7(2) . .
Cl1 Zn1 Cl1 126.7(3) 7 .
C1 N2 N3 111.4(6) . .
C1 N2 C3 126.3(6) . .
N3 N2 C3 122.3(6) . .
C2 N1 C1 103.0(5) . .
C2 N1 Zn1 130.3(5) . .
C1 N1 Zn1 126.7(5) . .
N2 C3 C3 108.0(8) . 8_775
N2 C1 N1 109.3(6) . .
C2 N3 N2 101.5(6) . .
N3 C2 N1 114.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.019(5) 7
Zn1 N1 2.019(5) .
Zn1 Cl1' 2.256(11) 7
Zn1 Cl1' 2.256(11) .
Zn1 Cl1 2.284(10) 7
Zn1 Cl1 2.284(10) .
N2 C1 1.308(8) .
N2 N3 1.359(8) .
N2 C3 1.471(9) .
N1 C2 1.340(9) .
N1 C1 1.350(9) .
C3 C3 1.531(15) 8_775
N3 C2 1.335(9) .
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_1
_geom_torsion_site_symmetry_4
N1 Zn1 N1 C2 -144.7(7) 7 .
Cl1' Zn1 N1 C2 96.9(7) 7 .
Cl1' Zn1 N1 C2 -23.2(7) . .
Cl1 Zn1 N1 C2 104.0(6) 7 .
Cl1 Zn1 N1 C2 -33.9(7) . .
N1 Zn1 N1 C1 35.4(6) 7 .
Cl1' Zn1 N1 C1 -83.0(7) 7 .
Cl1' Zn1 N1 C1 156.9(6) . .
Cl1 Zn1 N1 C1 -75.9(7) 7 .
Cl1 Zn1 N1 C1 146.3(6) . .
C1 N2 C3 C3 90.7(7) . 8_775
N3 N2 C3 C3 -89.2(6) . 8_775
N3 N2 C1 N1 0.8(9) . .
C3 N2 C1 N1 -179.0(7) . .
C2 N1 C1 N2 -0.4(9) . .
Zn1 N1 C1 N2 179.5(5) . .
C1 N2 N3 C2 -0.9(8) . .
C3 N2 N3 C2 179.0(6) . .
N2 N3 C2 N1 0.6(8) . .
C1 N1 C2 N3 -0.2(9) . .
Zn1 N1 C2 N3 180.0(5) . .
