#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:06:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180490 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215965.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_7215965
loop_
_publ_author_name
'Nagaraja, C. M.'
'Ugale, Bharat'
'Chanthapally, Anjana'
_publ_section_title
;
 Construction of 2D interwoven and 3D interpenetrated metal--organic
 frameworks of Zn(ii) by varying N,N′-donor spacers
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4805
_journal_paper_doi               10.1039/c3ce42454e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C18 H22 N2 O8 Zn'
_chemical_formula_sum            'C18 H22 N2 O8 Zn'
_chemical_formula_weight         459.75
_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                 115.962(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2190(13)
_cell_length_b                   5.5243(3)
_cell_length_c                   18.4719(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     2038.5(2)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17871
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0225
_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)+(0.0295P)²+2.0954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                2489
_reflns_number_total             2548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42454e.txt
_cod_data_source_block           bpee
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215965
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
Zn1 Zn 0.5000 0.03681(3) 0.2500 0.01231(7) Uani 1 2 d S
C7 C 0.64490(6) 0.6073(2) 0.33038(7) 0.0181(2) Uani 1 1 d .
H7 H 0.6546 0.7372 0.3052 0.022 Uiso 1 1 calc R
O1 O 0.49831(4) -0.18198(16) 0.16494(5) 0.01773(17) Uani 1 1 d .
O2 O 0.56339(6) 0.0993(2) 0.15187(6) 0.0315(2) Uani 1 1 d .
C4 C 0.61380(6) 0.2205(2) 0.39869(7) 0.0168(2) Uani 1 1 d .
H4 H 0.6034 0.0878 0.4221 0.020 Uiso 1 1 calc R
N1 N 0.57894(5) 0.25422(18) 0.31851(6) 0.01460(19) Uani 1 1 d .
C1 C 0.53356(6) -0.0965(2) 0.13172(7) 0.0172(2) Uani 1 1 d .
C6 C 0.68058(6) 0.5756(2) 0.41339(7) 0.0162(2) Uani 1 1 d .
C5 C 0.66403(6) 0.3745(2) 0.44723(7) 0.0185(2) Uani 1 1 d .
H5 H 0.6869 0.3450 0.5022 0.022 Uiso 1 1 calc R
C8 C 0.59504(6) 0.4449(2) 0.28554(7) 0.0174(2) Uani 1 1 d .
H8 H 0.5718 0.4689 0.2303 0.021 Uiso 1 1 calc R
C3 C 0.49965(7) -0.4330(2) 0.03358(7) 0.0184(2) Uani 1 1 d .
C2 C 0.53677(7) -0.2373(2) 0.06509(7) 0.0198(2) Uani 1 1 d .
C9 C 0.73244(6) 0.7518(2) 0.45995(7) 0.0183(2) Uani 1 1 d .
O1W O 0.76940(8) 0.1752(3) 0.33423(9) 0.0411(3) Uani 1 1 d .
O2W O 0.68736(7) 0.1841(3) 0.16381(8) 0.0406(3) Uani 1 1 d .
H1 H 0.5656(8) -0.178(3) 0.0440(10) 0.024(4) Uiso 1 1 d .
H1A H 0.7425(12) 0.176(4) 0.2873(15) 0.051(7) Uiso 1 1 d .
H2A H 0.6459(13) 0.171(5) 0.1567(14) 0.061(7) Uiso 1 1 d .
H2B H 0.6915(13) 0.328(5) 0.1526(15) 0.063(7) Uiso 1 1 d .
H1B H 0.7861(14) 0.306(6) 0.3395(16) 0.070(9) Uiso 1 1 d .
H9 H 0.7404(9) 0.875(3) 0.4308(11) 0.028(4) Uiso 1 1 d .
H3 H 0.4703(9) -0.488(3) 0.0554(10) 0.022(4) 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
O1 Zn1 O1 104.29(5) 2_655 .
O1 Zn1 N1 98.92(4) 2_655 .
O1 Zn1 N1 124.48(4) . .
O1 Zn1 N1 124.48(4) 2_655 2_655
O1 Zn1 N1 98.92(4) . 2_655
N1 Zn1 N1 108.02(6) . 2_655
C8 C7 C6 119.84(11) . .
C1 O1 Zn1 110.76(8) . .
N1 C4 C5 122.75(11) . .
C8 N1 C4 117.86(10) . .
C8 N1 Zn1 120.50(8) . .
C4 N1 Zn1 121.52(8) . .
O2 C1 O1 122.59(11) . .
O2 C1 C2 119.57(11) . .
O1 C1 C2 117.81(11) . .
C7 C6 C5 117.14(11) . .
C7 C6 C9 118.97(11) . .
C5 C6 C9 123.89(11) . .
C4 C5 C6 119.72(11) . .
N1 C8 C7 122.69(11) . .
C2 C3 C3 123.54(14) . 5_645
C3 C2 C1 122.92(11) . .
C9 C9 C6 124.58(15) 7_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9696(8) 2_655
Zn1 O1 1.9696(8) .
Zn1 N1 2.0437(10) .
Zn1 N1 2.0437(10) 2_655
C7 C8 1.3838(17) .
C7 C6 1.3950(17) .
O1 C1 1.2782(15) .
O2 C1 1.2375(16) .
C4 N1 1.3505(15) .
C4 C5 1.3774(17) .
N1 C8 1.3413(16) .
C1 C2 1.4839(16) .
C6 C5 1.4005(17) .
C6 C9 1.4654(17) .
C3 C2 1.3296(17) .
C3 C3 1.450(2) 5_645
C9 C9 1.337(2) 7_666
