#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508656.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_4508656
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 One-Dimensional Chains, Two-Dimensional Corrugated Sheets Having a
 Cross-Linked Helix in Metal−Organic Frameworks:  Exploring
 Hydrogen-Bond Capable Backbones and Ligating Topologies in Mixed Ligand
 Systems
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1903
_journal_paper_doi               10.1021/cg0600344
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C15 H13 N3 O6 Zn'
_chemical_formula_weight         396.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1935(9)
_cell_length_b                   8.8044(9)
_cell_length_c                   19.555(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1582.5(3)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9170
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0265
_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)+(0.0349P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                3432
_reflns_number_total             3651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0600344sup2.cif
_cod_data_source_block           kkb374jm
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.625665(19) 0.76980(2) 0.786077(9) 0.02318(7) Uani 1 1 d
N1 N 0.44841(16) 0.73492(16) 0.85506(7) 0.0273(3) Uani 1 1 d
C2 C 0.3125(2) 0.7833(2) 0.84238(9) 0.0315(4) Uani 1 1 d
C3 C 0.2021(2) 0.7735(2) 0.88877(9) 0.0326(4) Uani 1 1 d
C4 C 0.23019(19) 0.7062(2) 0.95205(8) 0.0292(3) Uani 1 1 d
C5 C 0.3703(2) 0.6526(2) 0.96508(9) 0.0363(4) Uani 1 1 d
C6 C 0.4744(2) 0.6708(2) 0.91584(9) 0.0337(4) Uani 1 1 d
N7 N 0.11660(17) 0.70388(19) 0.99902(8) 0.0325(3) Uani 1 1 d
C8 C 0.12307(19) 0.6313(2) 1.06008(9) 0.0316(4) Uani 1 1 d
O9 O 0.22111(14) 0.54549(18) 1.07687(7) 0.0442(4) Uani 1 1 d
C10 C 1.00079(18) 0.8394(2) 0.60879(8) 0.0304(3) Uani 1 1 d
C11 C 0.9196(2) 0.7074(2) 0.61011(10) 0.0384(4) Uani 1 1 d
C12 C 0.8180(2) 0.6901(2) 0.66119(10) 0.0380(4) Uani 1 1 d
N13 N 0.79418(16) 0.79452(17) 0.70914(7) 0.0294(3) Uani 1 1 d
C14 C 0.87323(19) 0.9216(2) 0.70683(9) 0.0361(4) Uani 1 1 d
C15 C 0.9766(2) 0.9492(2) 0.65796(10) 0.0369(4) Uani 1 1 d
O16 O 0.78235(13) 0.80836(16) 0.85944(6) 0.0336(3) Uani 1 1 d
C17 C 0.78915(17) 0.89146(19) 0.91164(8) 0.0272(3) Uani 1 1 d
O18 O 0.89378(15) 0.89490(19) 0.95260(7) 0.0477(4) Uani 1 1 d
C19 C 0.6682(2) 0.9975(2) 0.93072(8) 0.0325(4) Uani 1 1 d
C20 C 0.4196(2) 0.5865(2) 0.60616(8) 0.0324(4) Uani 1 1 d
C21 C 0.43831(16) 0.60615(18) 0.68188(8) 0.0236(3) Uani 1 1 d
O22 O 0.48685(14) 0.73444(13) 0.69997(6) 0.0297(3) Uani 1 1 d
O23 O 0.58592(13) 0.99989(13) 0.77710(6) 0.0280(2) Uani 1 1 d
O24 O 0.67730(15) 0.53315(14) 0.79455(6) 0.0294(2) Uani 1 1 d
H2 H 0.295(2) 0.829(3) 0.7993(11) 0.037(5) Uiso 1 1 d
H3 H 0.110(3) 0.810(3) 0.8783(12) 0.048(6) Uiso 1 1 d
H5 H 0.399(3) 0.609(3) 1.0033(12) 0.049(6) Uiso 1 1 d
H6 H 0.568(2) 0.642(2) 0.9256(11) 0.036(5) Uiso 1 1 d
H7 H 0.036(3) 0.753(3) 0.9894(13) 0.047(7) Uiso 1 1 d
H11 H 0.926(3) 0.625(3) 0.5810(13) 0.056(7) Uiso 1 1 d
H12 H 0.763(3) 0.606(3) 0.6633(12) 0.046(6) Uiso 1 1 d
H15 H 1.033(2) 1.044(3) 0.6599(11) 0.045(6) Uiso 1 1 d
H14 H 0.852(2) 1.001(3) 0.7408(11) 0.044(6) Uiso 1 1 d
H19 H 0.662(2) 1.006(3) 0.9778(12) 0.044(6) Uiso 1 1 d
H20 H 0.477(2) 0.650(3) 0.5832(12) 0.046(6) Uiso 1 1 d
H24B H 0.606(3) 0.480(3) 0.7900(13) 0.060(8) Uiso 1 1 d
H24A H 0.712(3) 0.510(3) 0.8320(14) 0.055(7) 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'
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
O16 Zn1 O23 91.03(5) . .
O16 Zn1 O22 171.91(5) . .
O23 Zn1 O22 88.49(5) . .
O16 Zn1 O24 87.43(5) . .
O23 Zn1 O24 177.35(5) . .
O22 Zn1 O24 92.74(5) . .
O16 Zn1 N1 96.63(5) . .
O23 Zn1 N1 93.34(5) . .
O22 Zn1 N1 91.45(5) . .
O24 Zn1 N1 88.98(5) . .
O16 Zn1 N13 88.13(5) . .
O23 Zn1 N13 88.31(5) . .
O22 Zn1 N13 83.79(5) . .
O24 Zn1 N13 89.49(5) . .
N1 Zn1 N13 174.93(5) . .
C6 N1 C2 116.76(15) . .
C6 N1 Zn1 119.55(12) . .
C2 N1 Zn1 123.53(11) . .
N1 C2 C3 123.72(16) . .
N1 C2 H2 116.5(13) . .
C3 C2 H2 119.7(13) . .
C2 C3 C4 119.09(17) . .
C2 C3 H3 121.1(15) . .
C4 C3 H3 119.8(15) . .
C5 C4 C3 117.55(15) . .
C5 C4 N7 124.96(16) . .
C3 C4 N7 117.41(16) . .
C6 C5 C4 119.02(16) . .
C6 C5 H5 116.3(16) . .
C4 C5 H5 124.6(16) . .
N1 C6 C5 123.82(17) . .
N1 C6 H6 117.1(13) . .
C5 C6 H6 119.0(13) . .
C8 N7 C4 124.26(15) . .
C8 N7 H7 116.5(17) . .
C4 N7 H7 119.2(17) . .
O9 C8 N7 123.41(16) . .
O9 C8 C10 119.53(15) . 4_476
N7 C8 C10 117.07(15) . 4_476
C11 C10 C15 118.70(16) . .
C11 C10 C8 124.37(16) . 4_675
C15 C10 C8 116.78(16) . 4_675
C10 C11 C12 118.47(17) . .
C10 C11 H11 127.3(16) . .
C12 C11 H11 114.2(16) . .
N13 C12 C11 123.48(18) . .
N13 C12 H12 115.9(15) . .
C11 C12 H12 120.6(15) . .
C12 N13 C14 117.16(15) . .
C12 N13 Zn1 122.83(12) . .
C14 N13 Zn1 119.93(11) . .
N13 C14 C15 123.54(17) . .
N13 C14 H14 117.2(13) . .
C15 C14 H14 119.2(14) . .
C14 C15 C10 118.65(17) . .
C14 C15 H15 119.4(13) . .
C10 C15 H15 121.9(13) . .
C17 O16 Zn1 133.71(11) . .
O18 C17 O16 124.38(16) . .
O18 C17 C19 113.11(15) . .
O16 C17 C19 122.51(14) . .
C20 C19 C17 132.54(16) 2_656 .
C20 C19 H19 116.6(14) 2_656 .
C17 C19 H19 110.6(14) . .
C19 C20 C21 131.46(16) 2_646 .
C19 C20 H20 117.1(15) 2_646 .
C21 C20 H20 111.4(15) . .
O23 C21 O22 123.64(14) 2_646 .
O23 C21 C20 121.85(14) 2_646 .
O22 C21 C20 114.42(14) . .
C21 O22 Zn1 123.99(10) . .
C21 O23 Zn1 135.24(10) 2_656 .
Zn1 O24 H24B 112(2) . .
Zn1 O24 H24A 113.2(19) . .
H24B O24 H24A 105(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O16 2.0416(12) .
Zn1 O23 2.0654(12) .
Zn1 O22 2.1160(12) .
Zn1 O24 2.1427(13) .
Zn1 N1 2.1575(14) .
Zn1 N13 2.1913(14) .
N1 C6 1.333(2) .
N1 C2 1.339(2) .
C2 C3 1.377(2) .
C2 H2 0.94(2) .
C3 C4 1.392(2) .
C3 H3 0.93(2) .
C4 C5 1.390(3) .
C4 N7 1.404(2) .
C5 C6 1.380(2) .
C5 H5 0.88(2) .
C6 H6 0.92(2) .
N7 C8 1.355(2) .
N7 H7 0.87(3) .
C8 O9 1.216(2) .
C8 C10 1.510(2) 4_476
C10 C11 1.382(3) .
C10 C15 1.384(2) .
C10 C8 1.510(2) 4_675
C11 C12 1.389(3) .
C11 H11 0.92(3) .
C12 N13 1.334(2) .
C12 H12 0.90(3) .
N13 C14 1.335(2) .
C14 C15 1.383(2) .
C14 H14 0.99(2) .
C15 H15 0.98(2) .
O16 C17 1.256(2) .
C17 O18 1.240(2) .
C17 C19 1.504(2) .
C19 C20 1.328(2) 2_656
C19 H19 0.93(2) .
C20 C19 1.328(2) 2_646
C20 C21 1.497(2) .
C20 H20 0.90(2) .
C21 O23 1.2550(19) 2_646
C21 O22 1.2625(19) .
O23 C21 1.2550(19) 2_656
O24 H24B 0.81(3) .
O24 H24A 0.82(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O18 0.87(3) 1.94(3) 2.789(2) 164(2) 1_455
O24 H24A O9 0.82(3) 1.94(3) 2.7537(19) 176(2) 3_667
C3 H3 O18 0.93(2) 2.59(2) 3.298(2) 133.1(19) 1_455
C6 H6 O9 0.92(2) 2.54(2) 3.387(2) 153.1(18) 3_667
C11 H11 O18 0.92(3) 2.53(3) 3.213(2) 131(2) 4_575
