#------------------------------------------------------------------------------
#$Date: 2016-09-01 10:04:44 +0300 (Thu, 01 Sep 2016) $
#$Revision: 186119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226437.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_7226437
loop_
_publ_author_name
'Wang, Xiuli'
'Wu, Xiaomei'
'Liu, Guocheng'
'Lin, Hongyan'
'Wang, Xiang'
_publ_section_title
;
 A series of pyridyl-amide-based ZnII/CdII coordination polymers and their
 polypyrrole-functionalized composite materials for tuning their
 photocatalytic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18428F
_journal_year                    2016
_chemical_formula_sum            'C40 H30 N6 O13 Zn2'
_chemical_formula_weight         933.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-16 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.186(4)
_cell_length_b                   7.6775(9)
_cell_length_c                   16.1688(18)
_cell_measurement_reflns_used    1666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.261
_cell_measurement_theta_min      2.551
_cell_volume                     3945.9(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.261
_diffrn_reflns_theta_min         2.551
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.810
_exptl_transmission_factor_min   0.791
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²-1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             4887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_database_code               7226437
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.31512(2) 0.74061(5) 0.75284(2) 0.02494(13) Uani 1 1 d . . .
O1 O 0.30868(9) 0.7254(3) 0.86989(15) 0.0338(6) Uani 1 1 d . . .
N1 N 0.36872(9) 0.6048(4) 0.74931(18) 0.0293(7) Uani 1 1 d . . .
C1 C 0.29716(11) 0.5929(5) 0.9075(2) 0.0231(8) Uani 1 1 d . . .
O1W O 0.35214(11) 0.2155(5) 0.9602(2) 0.0751(12) Uani 1 1 d . U .
H1WA H 0.3306 0.2588 0.9299 0.090 Uiso 1 1 d R U .
H1WB H 0.3481 0.2200 1.0108 0.090 Uiso 1 1 d R U .
O2 O 0.28803(8) 0.4493(3) 0.87460(14) 0.0322(6) Uani 1 1 d . . .
C2 C 0.29560(11) 0.6203(4) 0.99901(19) 0.0210(7) Uani 1 1 d . . .
N2 N 0.43076(11) 0.3139(5) 0.8991(2) 0.0507(10) Uani 1 1 d . . .
H2A H 0.4112 0.2656 0.9217 0.061 Uiso 1 1 calc R U .
O3 O 0.32516(9) 1.1029(3) 1.11495(16) 0.0394(7) Uani 1 1 d . . .
N3 N 0.26484(9) 0.3778(4) 1.17965(17) 0.0234(6) Uani 1 1 d . . .
H3B H 0.2390 0.3490 1.1789 0.028 Uiso 1 1 calc R U .
C3 C 0.30770(11) 0.7794(4) 1.0366(2) 0.0243(8) Uani 1 1 d . . .
H3A H 0.3178 0.8673 1.0056 0.029 Uiso 1 1 calc R U .
O4 O 0.30775(8) 1.0069(3) 1.23330(14) 0.0294(6) Uani 1 1 d . . .
C4 C 0.30466(11) 0.8068(4) 1.1200(2) 0.0224(8) Uani 1 1 d . . .
C5 C 0.29101(11) 0.6733(5) 1.1675(2) 0.0213(7) Uani 1 1 d . . .
H5A H 0.2901 0.6904 1.2241 0.026 Uiso 1 1 calc R U .
O5 O 0.50090(10) 0.3514(5) 0.9075(2) 0.0637(10) Uani 1 1 d . . .
C6 C 0.27873(11) 0.5145(4) 1.13015(19) 0.0205(7) Uani 1 1 d . . .
O6 O 0.5000 -0.0467(6) 1.2500 0.0751(17) Uani 1 2 d S T P
C7 C 0.28112(11) 0.4883(5) 1.0460(2) 0.0250(8) Uani 1 1 d . . .
H7A H 0.2730 0.3820 1.0210 0.030 Uiso 1 1 calc R U .
C8 C 0.31368(11) 0.9832(5) 1.1575(2) 0.0269(8) Uani 1 1 d . . .
C9 C 0.38396(12) 0.5107(6) 0.8184(2) 0.0392(10) Uani 1 1 d . . .
H9A H 0.3700 0.5173 0.8644 0.047 Uiso 1 1 calc R U .
C10 C 0.41879(13) 0.4068(6) 0.8240(3) 0.0398(10) Uani 1 1 d . . .
C11 C 0.43966(14) 0.3998(6) 0.7561(3) 0.0518(13) Uani 1 1 d . . .
H11A H 0.4637 0.3322 0.7576 0.062 Uiso 1 1 calc R U .
C12 C 0.42402(16) 0.4958(7) 0.6854(3) 0.0569(14) Uani 1 1 d . . .
H12A H 0.4376 0.4926 0.6386 0.068 Uiso 1 1 calc R U .
C13 C 0.38878(14) 0.5947(6) 0.6844(3) 0.0445(11) Uani 1 1 d . . .
H13A H 0.3785 0.6573 0.6363 0.053 Uiso 1 1 calc R U .
C14 C 0.47119(15) 0.2955(6) 0.9381(3) 0.0453(11) Uani 1 1 d . . .
C15 C 0.47690(15) 0.2060(6) 1.0208(3) 0.0431(11) Uani 1 1 d . . .
C16 C 0.44722(15) 0.0973(7) 1.0465(3) 0.0571(14) Uani 1 1 d . . .
H16A H 0.4218 0.0792 1.0115 0.068 Uiso 1 1 calc R U .
C17 C 0.45471(16) 0.0145(7) 1.1239(3) 0.0575(14) Uani 1 1 d . . .
H17A H 0.4349 -0.0607 1.1405 0.069 Uiso 1 1 calc R U .
C18 C 0.49235(18) 0.0468(6) 1.1755(3) 0.0560(13) Uani 1 1 d . . .
C19 C 0.52164(18) 0.1544(7) 1.1524(3) 0.0678(16) Uani 1 1 d . . .
H19A H 0.5466 0.1754 1.1887 0.081 Uiso 1 1 calc R U .
C20 C 0.51438(17) 0.2334(6) 1.0743(3) 0.0610(14) Uani 1 1 d . . .
H20A H 0.5348 0.3054 1.0578 0.073 Uiso 1 1 calc R U .
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 O4 100.77(10) . 6_575
O1 Zn1 N1 102.63(12) . .
O4 Zn1 N1 125.68(12) 6_575 .
O1 Zn1 N3 109.85(11) . 6_565
O4 Zn1 N3 106.13(11) 6_575 6_565
N1 Zn1 N3 110.65(12) . 6_565
C1 O1 Zn1 126.8(2) . .
C13 N1 C9 117.8(3) . .
C13 N1 Zn1 125.4(3) . .
C9 N1 Zn1 116.8(2) . .
O2 C1 O1 125.1(3) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 114.6(3) . .
C7 C2 C3 119.7(3) . .
C7 C2 C1 120.2(3) . .
C3 C2 C1 120.1(3) . .
C14 N2 C10 124.4(4) . .
C6 N3 Zn1 111.0(2) . 6_566
C4 C3 C2 120.1(3) . .
C8 O4 Zn1 105.1(2) . 6_576
C3 C4 C5 120.2(3) . .
C3 C4 C8 119.6(3) . .
C5 C4 C8 120.1(3) . .
C6 C5 C4 119.9(3) . .
C7 C6 C5 119.8(3) . .
C7 C6 N3 120.7(3) . .
C5 C6 N3 119.5(3) . .
C18 O6 C18 117.8(5) 2_657 .
C6 C7 C2 120.3(3) . .
O3 C8 O4 121.8(3) . .
O3 C8 C4 120.3(3) . .
O4 C8 C4 117.9(3) . .
N1 C9 C10 123.6(4) . .
C9 C10 C11 117.9(4) . .
C9 C10 N2 117.6(4) . .
C11 C10 N2 124.5(4) . .
C10 C11 C12 118.6(4) . .
C13 C12 C11 119.9(4) . .
N1 C13 C12 122.3(4) . .
O5 C14 N2 121.8(4) . .
O5 C14 C15 122.1(4) . .
N2 C14 C15 116.0(4) . .
C16 C15 C20 118.7(4) . .
C16 C15 C14 123.8(4) . .
C20 C15 C14 117.6(4) . .
C15 C16 C17 121.1(5) . .
C18 C17 C16 118.3(5) . .
C19 C18 C17 121.8(5) . .
C19 C18 O6 121.3(5) . .
C17 C18 O6 116.7(5) . .
C18 C19 C20 119.6(5) . .
C15 C20 C19 120.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.940(2) .
Zn1 O4 1.972(2) 6_575
Zn1 N1 2.024(3) .
Zn1 N3 2.060(3) 6_565
O1 C1 1.270(4) .
N1 C13 1.318(4) .
N1 C9 1.356(5) .
C1 O2 1.239(4) .
C1 C2 1.503(4) .
C2 C7 1.390(5) .
C2 C3 1.393(5) .
N2 C14 1.362(6) .
N2 C10 1.408(5) .
O3 C8 1.238(4) .
N3 C6 1.433(4) .
N3 Zn1 2.060(3) 6_566
C3 C4 1.383(4) .
O4 C8 1.283(4) .
O4 Zn1 1.972(2) 6_576
C4 C5 1.392(5) .
C4 C8 1.494(5) .
C5 C6 1.391(5) .
O5 C14 1.221(5) .
C6 C7 1.389(4) .
O6 C18 1.391(5) 2_657
O6 C18 1.391(5) .
C9 C10 1.367(5) .
C10 C11 1.375(6) .
C11 C12 1.387(6) .
C12 C13 1.364(6) .
C14 C15 1.489(6) .
C15 C16 1.381(6) .
C15 C20 1.386(6) .
C16 C17 1.390(6) .
C17 C18 1.382(7) .
C18 C19 1.349(7) .
C19 C20 1.387(7) .
