#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:36:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180400 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206901.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_7206901
loop_
_publ_author_name
'Goswami, Arijit'
'Sengupta, Satirtha'
'Mondal, Raju'
_publ_section_title
;
 Construction of helical networks by using multiple V-shaped mixed ligand
 systems
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              561
_journal_paper_doi               10.1039/c1ce05380a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C25 H24 N4 O5 Zn'
_chemical_formula_weight         525.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 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                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.6491(2)
_cell_length_b                   9.6491(2)
_cell_length_c                   48.258(2)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.43
_cell_volume                     3891.1(2)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            44380
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.825458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0852 before correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0604
_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)+(0.0466P)²+11.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                2159
_reflns_number_total             2254
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05380a.txt
_cod_data_source_block           09tba030_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_values 1715 2011-07-08 13:25:40Z adriana 

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      P6(1)22
_cod_database_code               7206901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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 0.69881(6) 0.30119(6) 0.9167 0.0388(3) Uani 1 2 d S
N1 N 0.5891(6) 0.0752(5) 0.92854(10) 0.0389(11) Uani 1 1 d .
C1 C 0.5710(7) -0.0590(7) 0.91648(13) 0.0388(13) Uani 1 1 d .
O1 O 0.7077(5) 0.4494(5) 0.94467(9) 0.0459(10) Uani 1 1 d .
N2 N 0.4595(6) 0.0261(6) 0.94557(9) 0.0397(11) Uani 1 1 d .
H2A H 0.4418 0.0891 0.9557 0.048 Uiso 1 1 calc R
C2 C 0.4319(6) -0.1899(6) 0.92622(11) 0.0362(13) Uani 1 1 d .
O2 O 0.4699(5) 0.3013(6) 0.96508(9) 0.0508(11) Uani 1 1 d .
C3 C 0.3637(7) -0.1331(7) 0.94449(12) 0.0421(15) Uani 1 1 d .
O3 O 0.6348(6) 1.0000 1.0000 0.0493(16) Uani 1 2 d S
C7 C 0.3614(5) -0.3614(5) 0.9167 0.0418(19) Uani 1 2 d S
H7A H 0.3657 -0.4254 0.9318 0.063 Uiso 0.50 1 calc PR
H7B H 0.4254 -0.3657 0.9016 0.063 Uiso 0.50 1 calc PR
C8 C 0.6888(8) -0.0514(8) 0.89599(14) 0.0521(17) Uani 1 1 d .
H8A H 0.7602 0.0581 0.8910 0.078 Uiso 1 1 calc R
H8B H 0.6337 -0.1112 0.8798 0.078 Uiso 1 1 calc R
H8C H 0.7490 -0.0962 0.9039 0.078 Uiso 1 1 calc R
C9 C 0.2133(8) -0.2138(9) 0.96170(14) 0.0593(19) Uani 1 1 d .
H9A H 0.1982 -0.1341 0.9709 0.089 Uiso 1 1 calc R
H9B H 0.2227 -0.2814 0.9753 0.089 Uiso 1 1 calc R
H9C H 0.1233 -0.2773 0.9499 0.089 Uiso 1 1 calc R
C12 C 0.6097(7) 0.5822(7) 0.97199(11) 0.0364(13) Uani 1 1 d .
C13 C 0.7438(8) 0.7274(8) 0.96603(13) 0.0457(16) Uani 1 1 d .
H13A H 0.8261 0.7301 0.9556 0.055 Uiso 1 1 calc R
C14 C 0.7568(7) 0.8703(8) 0.97556(13) 0.0454(15) Uani 1 1 d .
H14A H 0.8453 0.9683 0.9709 0.054 Uiso 1 1 calc R
C15 C 0.6367(7) 0.8635(8) 0.99187(13) 0.0413(14) Uani 1 1 d .
C16 C 0.5049(7) 0.7201(8) 0.99875(13) 0.0475(16) Uani 1 1 d .
H16A H 0.4252 0.7174 1.0099 0.057 Uiso 1 1 calc R
C17 C 0.4921(7) 0.5795(7) 0.98882(12) 0.0432(15) Uani 1 1 d .
H17A H 0.4033 0.4820 0.9935 0.052 Uiso 1 1 calc R
C18 C 0.5907(8) 0.4301(8) 0.95998(11) 0.0419(14) 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'
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
O1 Zn1 O1 106.1(3) . 10_666
O1 Zn1 N1 114.47(19) . .
O1 Zn1 N1 100.21(19) 10_666 .
O1 Zn1 N1 100.21(19) . 10_666
O1 Zn1 N1 114.47(19) 10_666 10_666
N1 Zn1 N1 121.0(3) . 10_666
C1 N1 N2 105.6(5) . .
C1 N1 Zn1 132.5(4) . .
N2 N1 Zn1 116.7(4) . .
N1 C1 C2 109.3(5) . .
N1 C1 C8 120.9(5) . .
C2 C1 C8 129.8(6) . .
C18 O1 Zn1 125.7(4) . .
C3 N2 N1 111.1(5) . .
C3 N2 H2A 124.4 . .
N1 N2 H2A 124.4 . .
C3 C2 C1 107.0(5) . .
C3 C2 C7 126.3(5) . .
C1 C2 C7 126.5(5) . .
N2 C3 C2 106.9(5) . .
N2 C3 C9 120.3(6) . .
C2 C3 C9 132.8(6) . .
C15 O3 C15 121.4(7) . 8_677
C2 C7 C2 112.2(7) . 10_556
C2 C7 H7A 109.2 . .
C2 C7 H7A 109.2 10_556 .
C2 C7 H7B 109.2 . .
C2 C7 H7B 109.2 10_556 .
H7A C7 H7B 107.9 . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C13 C12 C17 119.0(6) . .
C13 C12 C18 120.4(6) . .
C17 C12 C18 120.6(6) . .
C12 C13 C14 120.6(6) . .
C12 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
C15 C14 C13 118.9(6) . .
C15 C14 H14A 120.6 . .
C13 C14 H14A 120.6 . .
C16 C15 C14 121.4(6) . .
C16 C15 O3 116.4(5) . .
C14 C15 O3 122.0(6) . .
C15 C16 C17 119.2(6) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
C12 C17 C16 120.9(6) . .
C12 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
O2 C18 O1 125.6(6) . .
O2 C18 C12 120.0(6) . .
O1 C18 C12 114.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.938(4) .
Zn1 O1 1.938(4) 10_666
Zn1 N1 1.974(4) .
Zn1 N1 1.974(4) 10_666
N1 C1 1.348(8) .
N1 N2 1.368(7) .
C1 C2 1.387(8) .
C1 C8 1.481(9) .
O1 C18 1.282(7) .
N2 C3 1.340(7) .
N2 H2A 0.8600 .
C2 C3 1.368(8) .
C2 C7 1.512(7) .
O2 C18 1.231(8) .
C3 C9 1.507(8) .
O3 C15 1.383(7) .
O3 C15 1.383(7) 8_677
C7 C2 1.512(7) 10_556
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C12 C13 1.380(9) .
C12 C17 1.385(8) .
C12 C18 1.502(8) .
C13 C14 1.399(9) .
C13 H13A 0.9300 .
C14 C15 1.375(8) .
C14 H14A 0.9300 .
C15 C16 1.372(9) .
C16 C17 1.385(9) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
