#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:09:51 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177757 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224110.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_7224110
loop_
_publ_author_name
'Ma, De-Yun'
'Qin, Liang'
'Lei, Jia-Mei'
'Liang, Yun-Qiu'
'Lin, Wei-Jie'
'Yan, Jing-Jing'
'Ding, Wan-Qiu'
'Guo, Hai-Fu'
'Ling, Yun'
_publ_section_title
;
 Structural diversity of a series of coordination polymers built from
 5-substituted isophthalic acid with or without a methyl-functionalized
 N-donor ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1363
_journal_paper_doi               10.1039/C5CE02314A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H22 N2 O8 Zn'
_chemical_formula_sum            'C28 H22 N2 O8 Zn'
_chemical_formula_weight         579.85
_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
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.941(4)
_cell_length_b                   8.9021(18)
_cell_length_c                   15.065(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.06
_cell_volume                     2481.7(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_diffrn_measurement_method       'phi and omega 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9564
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                1934
_reflns_number_total             2231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02314a2.cif
_cod_data_source_block           2
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224103--7224111.cif.
;
_cod_original_cell_volume        2481.7(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7224110
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
C1 C 0.09305(13) 0.8600(3) 0.12491(18) 0.0373(5) Uani 1 1 d .
C2 C 0.15549(13) 0.9461(3) 0.16998(19) 0.0379(6) Uani 1 1 d .
H2 H 0.1822 0.9476 0.2396 0.046 Uiso 1 1 calc R
C3 C 0.17861(13) 1.0295(3) 0.11319(19) 0.0383(5) Uani 1 1 d .
C4 C 0.13791(14) 1.0300(3) 0.00865(19) 0.0439(6) Uani 1 1 d .
H4 H 0.1522 1.0882 -0.0302 0.053 Uiso 1 1 calc R
C5 C 0.07620(15) 0.9433(3) -0.0364(2) 0.0495(7) Uani 1 1 d .
H5 H 0.0493 0.9421 -0.1061 0.059 Uiso 1 1 calc R
C6 C 0.05382(14) 0.8581(3) 0.02080(19) 0.0447(6) Uani 1 1 d .
H6 H 0.0124 0.7994 -0.0106 0.054 Uiso 1 1 calc R
C7 C 0.06892(13) 0.7726(3) 0.1891(2) 0.0400(6) Uani 1 1 d .
C8 C 0.24798(15) 1.1131(3) 0.1673(2) 0.0427(6) Uani 1 1 d .
C9 C -0.12084(13) 0.3537(3) 0.19893(18) 0.0392(6) Uani 1 1 d .
C10 C -0.18355(13) 0.2760(3) 0.13671(19) 0.0401(6) Uani 1 1 d .
H10 H -0.2039 0.2116 0.1652 0.048 Uiso 1 1 calc R
C11 C -0.21640(12) 0.2922(3) 0.03353(18) 0.0336(5) Uani 1 1 d .
C12 C -0.18283(14) 0.3916(3) -0.0036(2) 0.0444(6) Uani 1 1 d .
H12 H -0.2025 0.4075 -0.0724 0.053 Uiso 1 1 calc R
C13 C -0.12123(14) 0.4653(3) 0.06121(19) 0.0445(6) Uani 1 1 d .
H13 H -0.1001 0.5308 0.0344 0.053 Uiso 1 1 calc R
C14 C -0.08604(17) 0.3358(4) 0.3107(2) 0.0670(9) Uani 1 1 d .
H14A H -0.0345 0.3424 0.3380 0.100 Uiso 1 1 calc R
H14B H -0.0987 0.2397 0.3269 0.100 Uiso 1 1 calc R
H14C H -0.1026 0.4139 0.3389 0.100 Uiso 1 1 calc R
N1 N -0.08932(10) 0.4481(2) 0.16192(15) 0.0360(5) Uani 1 1 d .
O1 O 0.01650(9) 0.6811(2) 0.14482(14) 0.0458(4) Uani 1 1 d .
O2 O 0.09980(10) 0.7905(2) 0.28213(13) 0.0462(4) Uani 1 1 d .
O3 O 0.28520(12) 1.1059(2) 0.25755(15) 0.0594(6) Uani 1 1 d .
O4 O 0.26546(11) 1.1936(2) 0.10847(15) 0.0581(5) Uani 1 1 d .
H4A H 0.3054 1.2315 0.1420 0.087 Uiso 1 1 calc R
Zn1 Zn 0.0000 0.58391(4) 0.2500 0.03707(18) Uani 1 2 d S
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
C2 C1 C6 118.9(2) . .
C2 C1 C7 119.7(2) . .
C6 C1 C7 121.4(2) . .
C3 C2 C1 121.1(2) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 119.7(2) . .
C2 C3 C8 117.7(2) . .
C4 C3 C8 122.7(2) . .
C5 C4 C3 119.3(2) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 120.2(3) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O2 C7 O1 122.3(2) . .
O2 C7 C1 120.2(2) . .
O1 C7 C1 117.5(2) . .
O3 C8 O4 123.2(3) . .
O3 C8 C3 122.6(2) . .
O4 C8 C3 114.2(2) . .
N1 C9 C10 121.7(2) . .
N1 C9 C14 117.3(2) . .
C10 C9 C14 121.0(2) . .
C11 C10 C9 121.5(2) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 115.9(2) . .
C10 C11 C11 121.5(3) . 7_455
C12 C11 C11 122.6(3) . 7_455
C13 C12 C11 120.1(2) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
N1 C13 C12 123.6(2) . .
N1 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 N1 C13 117.2(2) . .
C9 N1 Zn1 124.41(17) . .
C13 N1 Zn1 118.15(17) . .
C7 O1 Zn1 106.97(16) . .
C8 O4 H4A 109.5 . .
O1 Zn1 O1 127.96(11) . 2
O1 Zn1 N1 100.62(8) . .
O1 Zn1 N1 108.75(7) 2 .
O1 Zn1 N1 108.75(7) . 2
O1 Zn1 N1 100.62(8) 2 2
N1 Zn1 N1 109.61(11) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.388(4) .
C1 C6 1.389(3) .
C1 C7 1.500(3) .
C2 C3 1.380(3) .
C2 H2 0.9300 .
C3 C4 1.397(4) .
C3 C8 1.490(4) .
C4 C5 1.380(4) .
C4 H4 0.9300 .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.249(3) .
C7 O1 1.276(3) .
C8 O3 1.211(3) .
C8 O4 1.318(3) .
C9 N1 1.341(3) .
C9 C10 1.389(4) .
C9 C14 1.498(4) .
C10 C11 1.382(3) .
C10 H10 0.9300 .
C11 C12 1.399(4) .
C11 C11 1.495(5) 7_455
C12 C13 1.367(4) .
C12 H12 0.9300 .
C13 N1 1.350(3) .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
N1 Zn1 2.097(2) .
O1 Zn1 1.9727(17) .
O4 H4A 0.8200 .
Zn1 O1 1.9727(17) 2
Zn1 N1 2.097(2) 2
