#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:01:19 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203776.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_7203776
loop_
_publ_author_name
'Balamurugan, V.'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Homochiral 1D-helical metal--organic frameworks from achiral
 components. Formation of chiral channel via C--H⋯Cl interaction
;
_journal_issue                   54
_journal_name_full               CrystEngComm
_journal_page_first              337
_journal_paper_doi               10.1039/b503583j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C14 H14 N4 Zn Cl2'
_chemical_formula_sum            'C14 H14 Cl2 N4 Zn'
_chemical_formula_weight         374.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.811(3)
_cell_length_b                   11.056(2)
_cell_length_c                   8.938(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      8.06
_cell_volume                     764.3(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Diamond 2.1c'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1525
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count 90
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.8108
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0353
_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)+(0.0329P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1123
_reflns_number_total             1418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503583j.txt
_cod_data_source_block           '[(L6)ZnCl2]n_(1a)'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7203776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.19090(10) 0.99971(7) 0.79929(8) 0.0322(2) Uani 1 1 d . . .
Cl1 Cl 0.3811(3) 0.9820(2) 0.63647(19) 0.0513(6) Uani 1 1 d . . .
Cl2 Cl 0.0898(3) 0.82399(18) 0.8724(2) 0.0474(5) Uani 1 1 d . . .
N1 N 0.2926(7) 1.0838(5) 0.9944(6) 0.0318(13) Uani 1 1 d . . .
N2 N 0.4175(7) 1.1668(5) 1.0232(6) 0.0297(13) Uani 1 1 d . . .
N3 N 0.1374(8) 1.5683(6) 0.4038(7) 0.0343(16) Uani 1 1 d . . .
N4 N 0.0163(7) 1.6010(5) 0.2888(6) 0.0340(14) Uani 1 1 d . . .
C1 C 0.2563(9) 1.0487(7) 1.1275(7) 0.0378(18) Uani 1 1 d D . .
H1 H 0.1632(9) 0.9795(7) 1.1439(7) 0.045 Uiso 1 1 calc RD . .
C2 C 0.3521(10) 1.1117(8) 1.2424(8) 0.047(2) Uani 1 1 d D . .
H2 H 0.3471(10) 1.1036(8) 1.3621(8) 0.056 Uiso 1 1 calc RD . .
C3 C 0.4549(10) 1.1866(7) 1.1729(7) 0.0401(19) Uani 1 1 d D . .
H3 H 0.5487(10) 1.2500(7) 1.2276(7) 0.048 Uiso 1 1 calc RD . .
C4 C 0.4858(9) 1.2336(7) 0.9028(8) 0.0375(18) Uani 1 1 d D . .
H4A H 0.5019(9) 1.1722(7) 0.8118(8) 0.045 Uiso 1 1 calc RD . .
H4B H 0.6114(9) 1.2698(7) 0.9462(8) 0.045 Uiso 1 1 calc RD . .
C5 C 0.3685(8) 1.3357(7) 0.8421(7) 0.0293(15) Uani 1 1 d . . .
C6 C 0.3085(10) 1.4161(7) 0.9391(7) 0.0374(18) Uani 1 1 d D . .
H6 H 0.3457(10) 1.4062(7) 1.0595(7) 0.045 Uiso 1 1 calc RD . .
C7 C 0.2004(8) 1.5101(10) 0.8841(7) 0.0406(17) Uani 1 1 d D . .
H7 H 0.1576(8) 1.5752(10) 0.9611(7) 0.049 Uiso 1 1 calc RD . .
C8 C 0.1467(9) 1.5207(7) 0.7284(8) 0.0381(19) Uani 1 1 d D . .
H8 H 0.0580(9) 1.5915(7) 0.6853(8) 0.046 Uiso 1 1 calc RD . .
C9 C 0.2077(9) 1.4402(6) 0.6305(7) 0.0324(16) Uani 1 1 d . . .
C10 C 0.3190(9) 1.3482(6) 0.6881(7) 0.0294(15) Uani 1 1 d D . .
H10 H 0.3675(9) 1.2855(6) 0.6115(7) 0.035 Uiso 1 1 calc RD . .
C11 C 0.1413(12) 1.4443(8) 0.4605(9) 0.046(2) Uani 1 1 d D . .
H11A H 0.2243(12) 1.3901(8) 0.4003(9) 0.055 Uiso 1 1 calc RD . .
H11B H 0.0127(12) 1.4063(8) 0.4402(9) 0.055 Uiso 1 1 calc RD . .
C12 C 0.2476(9) 1.6578(8) 0.4400(8) 0.044(2) Uani 1 1 d D . .
H12 H 0.3564(9) 1.6558(8) 0.5290(8) 0.053 Uiso 1 1 calc RD . .
C13 C 0.0552(10) 1.7120(6) 0.2524(8) 0.0362(17) Uani 1 1 d D . .
H13 H -0.0157(10) 1.7645(6) 0.1624(8) 0.043 Uiso 1 1 calc RD . .
C14 C 0.2014(9) 1.7521(7) 0.3471(8) 0.0384(19) Uani 1 1 d D . .
H14 H 0.2638(9) 1.8392(7) 0.3462(8) 0.046 Uiso 1 1 calc RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
_geom_angle_publ_flag
N1 Zn N4 105.9(2) 2_546 . ?
N1 Zn Cl1 112.54(17) . . ?
N1 Zn Cl2 104.99(16) . . ?
N4 Zn Cl1 111.23(17) 2_546 . ?
N4 Zn Cl2 107.34(18) 2_546 . ?
Cl1 Zn Cl2 114.25(9) . . ?
C1 N1 N2 105.7(5) . . ?
C1 N1 Zn 122.1(5) . . ?
N2 N1 Zn 131.6(4) . . ?
N1 N2 C3 110.7(6) . . ?
N1 N2 C4 122.3(5) . . ?
C3 N2 C4 126.6(6) . . ?
C12 N3 N4 110.5(6) . . ?
C12 N3 C11 129.5(7) . . ?
N4 N3 C11 119.7(6) . . ?
C13 N4 N3 106.1(6) . . ?
C13 N4 Zn 128.1(5) . 2_556 ?
N3 N4 Zn 125.8(5) . 2_556 ?
N1 C1 C2 111.2(7) . . ?
C3 C2 C1 105.2(6) . . ?
N2 C3 C2 107.1(7) . . ?
N2 C4 C5 112.2(6) . . ?
C6 C5 C10 119.5(7) . . ?
C6 C5 C4 120.2(6) . . ?
C10 C5 C4 120.3(6) . . ?
C5 C6 C7 120.5(6) . . ?
C6 C7 C8 119.9(7) . . ?
C9 C8 C7 119.6(7) . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 C11 120.6(7) . . ?
C10 C9 C11 119.7(7) . . ?
C5 C10 C9 121.0(6) . . ?
N3 C11 C9 111.0(6) . . ?
N3 C12 C14 108.5(6) . . ?
N4 C13 C14 110.1(7) . . ?
C12 C14 C13 104.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N1 2.037(5) . ?
Zn N4 2.034(6) 2_546 ?
Zn Cl1 2.228(2) . ?
Zn Cl2 2.229(2) . ?
N1 C1 1.319(8) . ?
N1 N2 1.338(8) . ?
N2 C3 1.347(8) . ?
N2 C4 1.466(9) . ?
N3 C12 1.322(9) . ?
N3 N4 1.346(8) . ?
N3 C11 1.461(9) . ?
N4 C13 1.316(9) . ?
N4 Zn 2.034(6) 2_556 ?
C1 C2 1.373(10) . ?
C2 C3 1.362(11) . ?
C4 C5 1.506(10) . ?
C5 C6 1.371(10) . ?
C5 C10 1.383(8) . ?
C6 C7 1.385(11) . ?
C7 C8 1.401(9) . ?
C8 C9 1.379(10) . ?
C9 C10 1.389(9) . ?
C9 C11 1.536(9) . ?
C12 C14 1.351(10) . ?
C13 C14 1.395(10) . ?
