#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509145.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_4509145
loop_
_publ_author_name
'Mondal, Raju'
'Basu, Tannistha'
'Sadhukhan, Dipali'
'Chattopadhyay, Tanmay'
'Bhunia, Manas kumar'
_publ_contact_author
;
Dr. Raju Mondal 
;
_publ_section_title
;
 Influence of Anion on the Coordination Mode of a Flexible Neutral Ligand
 in Zn(II) Complexes: From Discrete Zero-Dimensional to Infinite 1D
 Helical Chains, 2D Nanoporous Bilayer Networks, and 3D Interpenetrated
 Metal−Organic Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1095
_journal_paper_doi               10.1021/cg800923g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C22 H36 Cl4 N8 O2 Zn2'
_chemical_formula_weight         717.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.746(3)
_cell_angle_beta                 79.841(2)
_cell_angle_gamma                73.507(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5549(15)
_cell_length_b                   9.5391(17)
_cell_length_c                   9.5715(17)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      37.64
_cell_measurement_theta_min      2.51
_cell_volume                     737.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11162
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0251
_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)+(0.0386P)²+0.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3808
_reflns_number_total             4250
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg800923gsup7.cif
_cod_data_source_block           08rmd012_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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      P-1
_cod_database_code               4509145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.266596(19) 0.330682(16) 0.310256(16) 0.01279(6) Uani 1 1 d
Cl1 Cl 0.03029(4) 0.49897(4) 0.29114(4) 0.01866(8) Uani 1 1 d
Cl2 Cl 0.38921(4) 0.33219(4) 0.49981(3) 0.01935(8) Uani 1 1 d
N2 N 0.07310(15) 0.10908(13) 0.32256(12) 0.0148(2) Uani 1 1 d
N1 N 0.22481(14) 0.13285(13) 0.30270(12) 0.0142(2) Uani 1 1 d
C1 C 0.08349(17) -0.03130(15) 0.30106(14) 0.0143(2) Uani 1 1 d
C2 C 0.24960(16) -0.10368(14) 0.26382(13) 0.0123(2) Uani 1 1 d
C3 C 0.33311(17) 0.00337(15) 0.26711(14) 0.0136(2) Uani 1 1 d
C9 C 0.51443(18) -0.01303(16) 0.24119(18) 0.0195(3) Uani 1 1 d
C7 C 0.32750(17) -0.26183(15) 0.22658(14) 0.0132(2) Uani 1 1 d
C8 C -0.06951(19) -0.08208(18) 0.31866(17) 0.0198(3) Uani 1 1 d
O1 O 0.23376(15) 0.67647(13) 0.60137(12) 0.0198(2) Uani 1 1 d
H222 H -0.017(3) 0.178(2) 0.350(2) 0.020(5) Uiso 1 1 d
H7B H 0.422(2) -0.3021(19) 0.2732(18) 0.012(4) Uiso 1 1 d
H7A H 0.248(2) -0.315(2) 0.2594(19) 0.013(4) Uiso 1 1 d
H2W H 0.310(4) 0.676(3) 0.549(3) 0.059(9) Uiso 1 1 d
H1W H 0.208(3) 0.606(3) 0.594(3) 0.046(7) Uiso 1 1 d
H8C H -0.121(3) -0.059(2) 0.234(2) 0.032(6) Uiso 1 1 d
H8B H -0.149(3) -0.033(2) 0.395(2) 0.033(6) Uiso 1 1 d
H9C H 0.542(3) 0.057(3) 0.294(3) 0.036(6) Uiso 1 1 d
H9B H 0.552(3) 0.001(2) 0.146(2) 0.025(5) Uiso 1 1 d
H9A H 0.573(3) -0.105(2) 0.272(2) 0.029(5) Uiso 1 1 d
H8A H -0.044(4) -0.184(3) 0.340(3) 0.054(8) Uiso 1 1 d
N3 N 0.55412(14) -0.33561(13) -0.14160(12) 0.0141(2) Uani 1 1 d
N4 N 0.39405(15) -0.31358(13) -0.15660(12) 0.0145(2) Uani 1 1 d
C6 C 0.55144(17) -0.31919(15) -0.00284(14) 0.0139(2) Uani 1 1 d
C5 C 0.38858(17) -0.28658(14) 0.07040(14) 0.0125(2) Uani 1 1 d
C4 C 0.29181(17) -0.28473(15) -0.03240(14) 0.0137(2) Uani 1 1 d
C10 C 0.10961(18) -0.25770(17) -0.02178(15) 0.0181(3) Uani 1 1 d
C11 C 0.70995(19) -0.33650(18) 0.05173(16) 0.0190(3) Uani 1 1 d
H444 H 0.364(2) -0.320(2) -0.233(2) 0.015(4) Uiso 1 1 d
H10C H 0.070(3) -0.299(2) 0.066(2) 0.025(5) Uiso 1 1 d
H10B H 0.086(3) -0.303(2) -0.099(2) 0.025(5) Uiso 1 1 d
H11C H 0.697(3) -0.360(2) 0.148(2) 0.028(5) Uiso 1 1 d
H11B H 0.742(3) -0.243(3) 0.040(3) 0.044(7) Uiso 1 1 d
H10A H 0.052(3) -0.159(2) -0.030(2) 0.027(5) Uiso 1 1 d
H11A H 0.792(3) -0.405(2) 0.001(2) 0.030(5) Uiso 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'
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'
O O 0.0106 0.0060 '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 N3 104.63(5) . 2_655
N1 Zn1 Cl1 107.03(4) . .
N3 Zn1 Cl1 112.48(3) 2_655 .
N1 Zn1 Cl2 108.90(3) . .
N3 Zn1 Cl2 103.95(4) 2_655 .
Cl1 Zn1 Cl2 118.954(16) . .
C1 N2 N1 111.55(12) . .
C1 N2 H222 126.7(13) . .
N1 N2 H222 121.7(13) . .
C3 N1 N2 105.73(11) . .
C3 N1 Zn1 129.16(10) . .
N2 N1 Zn1 124.91(9) . .
N2 C1 C2 107.31(12) . .
N2 C1 C8 120.51(13) . .
C2 C1 C8 132.17(13) . .
C1 C2 C3 105.00(12) . .
C1 C2 C7 128.57(12) . .
C3 C2 C7 126.44(12) . .
N1 C3 C2 110.40(12) . .
N1 C3 C9 120.72(12) . .
C2 C3 C9 128.85(13) . .
C3 C9 H9C 111.5(14) . .
C3 C9 H9B 111.0(13) . .
H9C C9 H9B 107.8(19) . .
C3 C9 H9A 111.3(14) . .
H9C C9 H9A 105.5(19) . .
H9B C9 H9A 109.6(18) . .
C5 C7 C2 114.28(11) . .
C5 C7 H7B 106.1(11) . .
C2 C7 H7B 110.3(11) . .
C5 C7 H7A 109.4(11) . .
C2 C7 H7A 108.2(11) . .
H7B C7 H7A 108.4(15) . .
C1 C8 H8C 110.6(13) . .
C1 C8 H8B 110.1(14) . .
H8C C8 H8B 107.2(18) . .
C1 C8 H8A 110.4(17) . .
H8C C8 H8A 111(2) . .
H8B C8 H8A 108(2) . .
H2W O1 H1W 110(3) . .
C6 N3 N4 105.58(11) . .
C6 N3 Zn1 129.97(10) . 2_655
N4 N3 Zn1 122.02(9) . 2_655
C4 N4 N3 111.81(11) . .
C4 N4 H444 124.5(13) . .
N3 N4 H444 123.6(13) . .
N3 C6 C5 110.38(12) . .
N3 C6 C11 119.85(13) . .
C5 C6 C11 129.76(12) . .
C4 C5 C6 105.06(12) . .
C4 C5 C7 126.16(12) . .
C6 C5 C7 128.77(12) . .
N4 C4 C5 107.17(12) . .
N4 C4 C10 121.70(12) . .
C5 C4 C10 131.13(13) . .
C4 C10 H10C 107.9(13) . .
C4 C10 H10B 109.7(13) . .
H10C C10 H10B 109.9(17) . .
C4 C10 H10A 114.1(13) . .
H10C C10 H10A 110.4(18) . .
H10B C10 H10A 104.8(17) . .
C6 C11 H11C 110.1(13) . .
C6 C11 H11B 110.6(14) . .
H11C C11 H11B 107.3(19) . .
C6 C11 H11A 109.4(14) . .
H11C C11 H11A 111.8(19) . .
H11B C11 H11A 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0265(12) .
Zn1 N3 2.0290(12) 2_655
Zn1 Cl1 2.2230(5) .
Zn1 Cl2 2.2530(5) .
N2 C1 1.3455(19) .
N2 N1 1.3586(17) .
N2 H222 0.87(2) .
N1 C3 1.3421(18) .
C1 C2 1.3870(19) .
C1 C8 1.499(2) .
C2 C3 1.4075(19) .
C2 C7 1.5073(19) .
C3 C9 1.491(2) .
C9 H9C 0.97(2) .
C9 H9B 0.92(2) .
C9 H9A 0.94(2) .
C7 C5 1.5068(18) .
C7 H7B 0.960(18) .
C7 H7A 0.951(19) .
C8 H8C 0.97(2) .
C8 H8B 0.95(2) .
C8 H8A 0.95(3) .
O1 H2W 0.75(3) .
O1 H1W 0.77(3) .
N3 C6 1.3443(18) .
N3 N4 1.3571(17) .
N3 Zn1 2.0290(12) 2_655
N4 C4 1.3412(18) .
N4 H444 0.828(19) .
C6 C5 1.4039(19) .
C6 C11 1.4996(19) .
C5 C4 1.3893(18) .
C4 C10 1.4920(19) .
C10 H10C 0.95(2) .
C10 H10B 0.96(2) .
C10 H10A 0.94(2) .
C11 H11C 0.93(2) .
C11 H11B 1.00(3) .
C11 H11A 0.90(2) .
