#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031268.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_7031268
loop_
_publ_author_name
'Xu, Xin-Xin'
'Cui, Zhong-Ping'
'Gao, Xin'
'Liu, Xiao-Xia'
_publ_section_title
;
 Photocatalytic activity of transition-metal-ion-doped coordination
 polymer (CP): photoresponse region extension and quantum yields
 enhancement via doping of transition metal ions into the framework of
 CPs.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8805
_journal_page_last               8813
_journal_paper_doi               10.1039/c4dt00435c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C15 H10 N O4 Zn'
_chemical_formula_weight         333.61
_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                 115.486(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.752(5)
_cell_length_b                   20.392(6)
_cell_length_c                   10.355(3)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.00
_cell_volume                     3193.1(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9781
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2437
_reflns_number_total             2771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00435c2.cif
_cod_data_source_block           1
_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/current/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_cell_volume        3193.2(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7031268
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 0.44551(2) 0.275546(17) 1.09208(4) 0.0195(3) Uani 1 1 d .
O2 O 0.52931(18) 0.34786(14) 1.0922(3) 0.0381(7) Uani 1 1 d .
C1 C 0.5889(2) 0.37038(18) 1.2069(4) 0.0307(8) Uani 1 1 d .
C2 C 0.6365(3) 0.4305(2) 1.1940(5) 0.0366(9) Uani 1 1 d .
C7 C 0.7109(4) 0.4523(3) 1.3054(6) 0.082(2) Uani 1 1 d .
H7A H 0.7319 0.4285 1.3903 0.098 Uiso 1 1 calc R
C6 C 0.7586(4) 0.5091(4) 1.3007(6) 0.089(3) Uani 1 1 d .
H6A H 0.8114 0.5198 1.3784 0.107 Uiso 1 1 calc R
C3 C 0.6027(5) 0.4718(4) 1.0822(9) 0.099(2) Uani 1 1 d .
H3A H 0.5485 0.4623 1.0062 0.119 Uiso 1 1 calc R
N1 N 0.3729(2) 0.26821(15) 0.8746(4) 0.0287(8) Uani 1 1 d .
C12 C 0.2520(4) 0.2233(2) 0.6738(5) 0.0475(13) Uani 1 1 d .
H12A H 0.2019 0.1970 0.6407 0.057 Uiso 1 1 calc R
C11 C 0.3017(4) 0.2314(2) 0.8182(5) 0.0492(14) Uani 1 1 d .
H11A H 0.2839 0.2094 0.8801 0.059 Uiso 1 1 calc R
C15 C 0.3935(4) 0.3010(4) 0.7828(5) 0.078(2) Uani 1 1 d .
H15A H 0.4414 0.3296 0.8188 0.093 Uiso 1 1 calc R
C14 C 0.3480(4) 0.2949(4) 0.6384(6) 0.087(3) Uani 1 1 d .
H14A H 0.3660 0.3190 0.5793 0.104 Uiso 1 1 calc R
C4 C 0.6480(5) 0.5287(4) 1.0790(8) 0.096(2) Uani 1 1 d .
H4A H 0.6214 0.5557 0.9993 0.116 Uiso 1 1 calc R
C13 C 0.2764(3) 0.2541(2) 0.5781(4) 0.0339(9) Uani 1 1 d .
C5 C 0.7266(3) 0.5481(3) 1.1811(5) 0.0515(12) Uani 1 1 d .
C8 C 0.7757(3) 0.6060(2) 1.1745(5) 0.0433(10) Uani 1 1 d D
C9 C 0.8471(3) 0.6280(2) 1.2840(4) 0.0424(11) Uani 1 1 d D
C10 C 0.8988(3) 0.68527(19) 1.2689(4) 0.0323(9) Uani 1 1 d .
O3 O 0.8778(2) 0.70682(16) 1.1462(3) 0.0408(7) Uani 1 1 d .
O4 O 0.9598(2) 0.70668(16) 1.3816(3) 0.0436(8) Uani 1 1 d .
O1 O 0.6118(2) 0.34623(14) 1.3303(3) 0.0383(7) Uani 1 1 d .
H2 H 0.862(3) 0.605(2) 1.375(3) 0.057 Uiso 1 1 d D
H1 H 0.748(3) 0.635(2) 1.095(4) 0.057 Uiso 1 1 d 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
O3 Zn1 O2 165.49(13) 3_445 .
O3 Zn1 O4 89.02(15) 3_445 4_647
O2 Zn1 O4 90.11(15) . 4_647
O3 Zn1 N1 96.58(13) 3_445 .
O2 Zn1 N1 97.86(12) . .
O4 Zn1 N1 98.95(13) 4_647 .
O3 Zn1 O1 88.05(15) 3_445 2_657
O2 Zn1 O1 86.01(13) . 2_657
O4 Zn1 O1 152.36(13) 4_647 2_657
N1 Zn1 O1 108.69(13) . 2_657
O3 Zn1 Zn1 81.28(9) 3_445 2_657
O2 Zn1 Zn1 84.41(8) . 2_657
O4 Zn1 Zn1 77.31(9) 4_647 2_657
N1 Zn1 Zn1 175.68(9) . 2_657
O1 Zn1 Zn1 75.07(8) 2_657 2_657
C1 O2 Zn1 122.0(2) . .
O2 C1 O1 125.5(3) . .
O2 C1 C2 116.6(4) . .
O1 C1 C2 117.8(4) . .
C3 C2 C7 114.8(5) . .
C3 C2 C1 123.1(5) . .
C7 C2 C1 121.4(4) . .
C2 C7 C6 124.2(5) . .
C5 C6 C7 119.8(5) . .
C2 C3 C4 120.6(7) . .
C15 N1 C11 115.9(4) . .
C15 N1 Zn1 122.4(3) . .
C11 N1 Zn1 121.7(3) . .
C13 C12 C11 120.1(4) . .
N1 C11 C12 124.2(4) . .
N1 C15 C14 123.2(5) . .
C15 C14 C13 121.5(5) . .
C5 C4 C3 125.8(7) . .
C12 C13 C14 115.0(4) . .
C12 C13 C13 120.8(5) . 7_556
C14 C13 C13 124.1(5) . 7_556
C6 C5 C4 114.2(5) . .
C6 C5 C8 120.2(5) . .
C4 C5 C8 125.6(5) . .
C9 C8 C5 123.7(4) . .
C8 C9 C10 121.6(4) . .
O4 C10 O3 126.0(4) . .
O4 C10 C9 116.7(3) . .
O3 C10 C9 117.3(4) . .
C10 O3 Zn1 125.5(3) . 3
C10 O4 Zn1 129.6(3) . 4_657
C1 O1 Zn1 132.2(3) . 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.028(3) 3_445
Zn1 O2 2.036(3) .
Zn1 O4 2.048(3) 4_647
Zn1 N1 2.053(4) .
Zn1 O1 2.076(3) 2_657
Zn1 Zn1 2.9818(11) 2_657
O2 C1 1.264(5) .
C1 O1 1.265(5) .
C1 C2 1.499(5) .
C2 C3 1.344(9) .
C2 C7 1.358(7) .
C7 C6 1.421(7) .
C6 C5 1.372(9) .
C3 C4 1.395(9) .
N1 C15 1.324(6) .
N1 C11 1.313(6) .
C12 C13 1.375(6) .
C12 C11 1.373(7) .
C15 C14 1.360(7) .
C14 C13 1.370(7) .
C4 C5 1.346(8) .
C13 C13 1.482(8) 7_556
C5 C8 1.456(6) .
C8 C9 1.323(6) .
C9 C10 1.501(5) .
C10 O4 1.253(5) .
C10 O3 1.244(5) .
O3 Zn1 2.028(3) 3
O4 Zn1 2.048(3) 4_657
O1 Zn1 2.076(3) 2_657
