#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201502.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_7201502
loop_
_publ_author_name
'Montney, Matthew R.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Five-fold interpenetrated strongly hydrogen bonded rhomboid grid
 layers constructed from the aggregation of neutral coordination
 complexes with long pendant aromatic dicarboxylate and organodiimine
 ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              111
_journal_paper_doi               10.1039/b705987f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C48 H36 N6 O8 Zn'
_chemical_formula_weight         890.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.933(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.150(7)
_cell_length_b                   8.241(2)
_cell_length_c                   21.331(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3983.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.831405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0475
_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)+(0.0345P)²+5.7655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3158
_reflns_number_total             4643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705987f.txt
_cod_data_source_block           mono2_2
_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_cell_volume        3983.8(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 -0.17768(5) -0.2500 0.03132(13) Uani 1 2 d S . .
O1 O 0.54844(10) -0.3914(3) -0.13071(14) 0.0644(7) Uani 1 1 d . . .
O2 O 0.57419(9) -0.2952(2) -0.20743(11) 0.0475(5) Uani 1 1 d . . .
O3 O 0.85555(11) -1.4490(3) -0.03014(11) 0.0662(7) Uani 1 1 d . . .
O4 O 0.82018(9) -1.4484(2) -0.14873(11) 0.0509(5) Uani 1 1 d . . .
H4A H 0.8422(13) -1.575(4) -0.1395(16) 0.061 Uiso 1 1 d . . .
N1 N 0.51094(9) -0.0181(2) -0.31570(11) 0.0330(5) Uani 1 1 d . . .
N2 N 0.54469(11) 0.3181(3) -0.43754(13) 0.0442(6) Uani 1 1 d D . .
H2N H 0.5333(13) 0.288(4) -0.4817(11) 0.053 Uiso 1 1 d D . .
N3 N 0.62936(11) 0.7676(3) -0.37836(13) 0.0427(6) Uani 1 1 d . . .
C1 C 0.47981(11) -0.0160(3) -0.38832(14) 0.0343(6) Uani 1 1 d . . .
H1 H 0.4499 -0.0921 -0.4118 0.041 Uiso 1 1 calc R . .
C2 C 0.48992(11) 0.0927(3) -0.42938(14) 0.0354(6) Uani 1 1 d . . .
H2 H 0.4672 0.0891 -0.4796 0.043 Uiso 1 1 calc R . .
C3 C 0.53423(12) 0.2087(3) -0.39617(14) 0.0353(6) Uani 1 1 d . . .
C4 C 0.56771(13) 0.2029(3) -0.32159(15) 0.0454(7) Uani 1 1 d . . .
H4 H 0.5989 0.2747 -0.2968 0.054 Uiso 1 1 calc R . .
C5 C 0.55451(13) 0.0908(3) -0.28471(15) 0.0461(7) Uani 1 1 d . . .
H5 H 0.5774 0.0901 -0.2345 0.055 Uiso 1 1 calc R . .
C6 C 0.62475(13) 0.6827(3) -0.43434(16) 0.0429(7) Uani 1 1 d . . .
H6 H 0.6413 0.7259 -0.4604 0.051 Uiso 1 1 calc R . .
C7 C 0.59704(12) 0.5358(3) -0.45527(15) 0.0380(6) Uani 1 1 d . . .
H7 H 0.5944 0.4820 -0.4951 0.046 Uiso 1 1 calc R . .
C8 C 0.57285(11) 0.4678(3) -0.41614(14) 0.0352(6) Uani 1 1 d . . .
C9 C 0.57638(13) 0.5566(3) -0.35907(16) 0.0434(7) Uani 1 1 d . . .
H9 H 0.5596 0.5174 -0.3326 0.052 Uiso 1 1 calc R . .
C10 C 0.60510(13) 0.7036(3) -0.34208(17) 0.0453(7) Uani 1 1 d . . .
H10 H 0.6077 0.7613 -0.3031 0.054 Uiso 1 1 calc R . .
C11 C 0.57853(12) -0.3971(3) -0.16010(15) 0.0376(6) Uani 1 1 d . . .
C12 C 0.62185(11) -0.5325(3) -0.14301(13) 0.0325(6) Uani 1 1 d . . .
C13 C 0.66420(11) -0.5290(3) -0.16385(14) 0.0377(6) Uani 1 1 d . . .
H13 H 0.6684 -0.4367 -0.1859 0.045 Uiso 1 1 calc R . .
C14 C 0.70025(11) -0.6613(3) -0.15215(14) 0.0382(6) Uani 1 1 d . . .
H14 H 0.7282 -0.6573 -0.1669 0.046 Uiso 1 1 calc R . .
C15 C 0.69534(11) -0.8003(3) -0.11873(13) 0.0330(6) Uani 1 1 d . . .
C16 C 0.65415(11) -0.8011(3) -0.09519(14) 0.0349(6) Uani 1 1 d . . .
H16 H 0.6512 -0.8910 -0.0708 0.042 Uiso 1 1 calc R . .
C17 C 0.61785(11) -0.6691(3) -0.10809(14) 0.0360(6) Uani 1 1 d . . .
H17 H 0.5901 -0.6720 -0.0930 0.043 Uiso 1 1 calc R . .
C18 C 0.82601(12) -1.3860(3) -0.08900(16) 0.0392(6) Uani 1 1 d . . .
C19 C 0.79289(11) -1.2335(3) -0.09807(14) 0.0347(6) Uani 1 1 d . . .
C20 C 0.78994(11) -1.1722(3) -0.03932(14) 0.0376(6) Uani 1 1 d . . .
H20 H 0.8093 -1.2260 0.0049 0.045 Uiso 1 1 calc R . .
C21 C 0.75870(12) -1.0325(3) -0.04572(15) 0.0379(6) Uani 1 1 d . . .
H21 H 0.7565 -0.9943 -0.0061 0.046 Uiso 1 1 calc R . .
C22 C 0.73047(11) -0.9483(3) -0.11087(14) 0.0342(6) Uani 1 1 d . . .
C23 C 0.73466(12) -1.0086(3) -0.16927(15) 0.0423(7) Uani 1 1 d . . .
H23 H 0.7169 -0.9522 -0.2129 0.051 Uiso 1 1 calc R . .
C24 C 0.76461(12) -1.1499(3) -0.16337(15) 0.0419(7) Uani 1 1 d . . .
H24 H 0.7660 -1.1898 -0.2033 0.050 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O2 Zn1 O2 120.16(12) . 6_655 ?
O2 Zn1 N1 116.72(8) . 6_655 ?
O2 Zn1 N1 101.10(8) 6_655 6_655 ?
O2 Zn1 N1 101.10(8) . . ?
O2 Zn1 N1 116.72(8) 6_655 . ?
N1 Zn1 N1 99.87(12) 6_655 . ?
C11 O2 Zn1 111.87(17) . . ?
C5 N1 C1 116.0(2) . . ?
C5 N1 Zn1 117.98(18) . . ?
C1 N1 Zn1 125.98(17) . . ?
C3 N2 C8 127.6(2) . . ?
C10 N3 C6 117.1(2) . . ?
N1 C1 C2 123.2(2) . . ?
C1 C2 C3 120.1(2) . . ?
N2 C3 C4 123.0(2) . . ?
N2 C3 C2 120.2(2) . . ?
C4 C3 C2 116.8(2) . . ?
C5 C4 C3 119.3(2) . . ?
N1 C5 C4 124.6(3) . . ?
N3 C6 C7 123.5(3) . . ?
C6 C7 C8 119.1(3) . . ?
C9 C8 N2 123.3(2) . . ?
C9 C8 C7 117.6(2) . . ?
N2 C8 C7 119.0(3) . . ?
C10 C9 C8 119.1(3) . . ?
N3 C10 C9 123.5(3) . . ?
O1 C11 O2 123.6(2) . . ?
O1 C11 C12 120.2(2) . . ?
O2 C11 C12 116.2(2) . . ?
C17 C12 C13 118.5(2) . . ?
C17 C12 C11 119.1(2) . . ?
C13 C12 C11 122.3(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 121.0(2) . . ?
C14 C15 C16 118.3(2) . . ?
C14 C15 C22 121.7(2) . . ?
C16 C15 C22 120.0(2) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 C12 121.4(2) . . ?
O3 C18 O4 122.9(3) . . ?
O3 C18 C19 121.7(3) . . ?
O4 C18 C19 115.4(2) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 C18 118.8(2) . . ?
C24 C19 C18 122.3(2) . . ?
C21 C20 C19 120.8(2) . . ?
C20 C21 C22 120.6(3) . . ?
C21 C22 C23 118.4(2) . . ?
C21 C22 C15 120.8(2) . . ?
C23 C22 C15 120.7(2) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C19 120.4(3) . . ?
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
Zn1 O2 1.9411(19) . ?
Zn1 O2 1.9411(19) 6_655 ?
Zn1 N1 2.044(2) 6_655 ?
Zn1 N1 2.044(2) . ?
O1 C11 1.228(3) . ?
O2 C11 1.275(3) . ?
O3 C18 1.215(3) . ?
O4 C18 1.311(3) . ?
N1 C5 1.337(3) . ?
N1 C1 1.343(3) . ?
N2 C3 1.381(3) . ?
N2 C8 1.391(3) . ?
N3 C10 1.330(3) . ?
N3 C6 1.337(4) . ?
C1 C2 1.368(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.365(4) . ?
C6 C7 1.366(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.375(4) . ?
C11 C12 1.500(4) . ?
C12 C17 1.382(3) . ?
C12 C13 1.384(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.388(3) . ?
C15 C16 1.397(4) . ?
C15 C22 1.486(3) . ?
C16 C17 1.378(3) . ?
C18 C19 1.483(4) . ?
C19 C20 1.389(4) . ?
C19 C24 1.391(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.374(4) . ?
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
O4 H4A N3 1.16(3) 1.45(3) 2.606(3) 175(3) 8_625
