#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:04:25 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181705 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038229.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_7038229
loop_
_publ_author_name
'Xing, Kai'
'Fan, Ruiqing'
'Gao, Song'
'Wang, Xinming'
'Du, Xi'
'Wang, Ping'
'Fang, Ru'
'Yang, Yulin'
_publ_section_title
;
 Controllable synthesis of Zn/Cd(ii) coordination polymers: dual-emissive
 luminescent properties, and tailoring emission tendency under varying
 excitation energies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4863
_journal_page_last               4878
_journal_paper_doi               10.1039/c5dt04759e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C21 H13 N2 O7 Zn'
_chemical_formula_weight         470.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.260(8)
_cell_angle_beta                 95.880(8)
_cell_angle_gamma                92.854(8)
_cell_formula_units_Z            2
_cell_length_a                   6.9785(16)
_cell_length_b                   9.550(3)
_cell_length_c                   14.549(4)
_cell_measurement_reflns_used    7884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.07
_cell_volume                     912.5(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_correction_T_min  0.4927
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0466
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2279
_reflns_number_total             3524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04759e2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 7038227--7038231.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.20185(7) 0.55705(6) 0.43829(4) 0.0244(2) Uani 1 1 d .
O1 O 0.2824(4) 0.3629(3) 0.3761(2) 0.0276(8) Uani 1 1 d .
O2 O 0.4167(5) 0.1757(4) 0.2821(3) 0.0346(8) Uani 1 1 d .
O3 O -0.0601(4) 0.5623(4) 0.3861(3) 0.0374(9) Uani 1 1 d .
O4 O 0.2792(4) 0.5821(4) 0.5765(2) 0.0320(8) Uani 1 1 d .
O5 O 0.1676(5) 0.3429(4) 0.1559(2) 0.0377(9) Uani 1 1 d .
O6 O 0.1356(6) -0.1301(5) -0.2338(3) 0.0588(12) Uani 1 1 d .
O7 O 0.4030(6) -0.0245(5) -0.1360(3) 0.0578(12) Uani 1 1 d .
H7 H 0.4526 -0.0883 -0.1762 0.087 Uiso 1 1 calc R
N1 N 0.3586(5) 0.7205(4) 0.4178(3) 0.0242(9) Uani 1 1 d .
N2 N 0.6222(5) 0.8667(4) 0.4330(3) 0.0249(9) Uani 1 1 d .
C1 C 0.3518(6) 0.4161(5) 0.1741(3) 0.0287(11) Uani 1 1 d .
C2 C 0.4655(6) 0.4064(5) 0.2551(3) 0.0226(10) Uani 1 1 d .
C3 C 0.6490(6) 0.4870(5) 0.2813(3) 0.0238(10) Uani 1 1 d .
C4 C 0.7052(7) 0.5739(5) 0.2261(4) 0.0314(12) Uani 1 1 d .
H4A H 0.8251 0.6283 0.2437 0.038 Uiso 1 1 calc R
C5 C 0.5874(7) 0.5813(6) 0.1459(4) 0.0381(13) Uani 1 1 d .
H5A H 0.6280 0.6398 0.1099 0.046 Uiso 1 1 calc R
C6 C 0.4089(7) 0.5016(5) 0.1194(3) 0.0320(11) Uani 1 1 d .
H6A H 0.3283 0.5055 0.0655 0.038 Uiso 1 1 calc R
C7 C 0.0945(7) 0.2608(5) 0.0604(3) 0.0290(11) Uani 1 1 d .
C8 C 0.2011(7) 0.1638(5) -0.0013(4) 0.0314(11) Uani 1 1 d .
H8A H 0.3311 0.1584 0.0177 0.038 Uiso 1 1 calc R
C9 C 0.1128(7) 0.0746(5) -0.0919(4) 0.0320(12) Uani 1 1 d .
C10 C -0.0797(8) 0.0867(6) -0.1198(4) 0.0410(13) Uani 1 1 d .
H10A H -0.1391 0.0279 -0.1808 0.049 Uiso 1 1 calc R
C11 C -0.1838(8) 0.1848(6) -0.0581(4) 0.0467(15) Uani 1 1 d .
H11A H -0.3131 0.1922 -0.0773 0.056 Uiso 1 1 calc R
C12 C -0.0958(7) 0.2726(6) 0.0327(4) 0.0431(14) Uani 1 1 d .
H12A H -0.1656 0.3393 0.0747 0.052 Uiso 1 1 calc R
C13 C 0.3861(6) 0.3076(5) 0.3090(3) 0.0249(10) Uani 1 1 d .
C14 C 0.2199(6) 0.5127(5) 0.6302(3) 0.0255(10) Uani 1 1 d .
C15 C 0.2141(8) -0.0374(6) -0.1616(4) 0.0423(14) Uani 1 1 d .
C16 C 0.5311(6) 0.7683(5) 0.4670(3) 0.0253(10) Uani 1 1 d .
H16A H 0.5834 0.7382 0.5184 0.030 Uiso 1 1 calc R
C17 C 0.3368(7) 0.7932(5) 0.3504(4) 0.0329(12) Uani 1 1 d .
H17A H 0.2277 0.7814 0.3053 0.039 Uiso 1 1 calc R
C18 C 0.4957(7) 0.8839(6) 0.3586(4) 0.0350(12) Uani 1 1 d .
H18A H 0.5163 0.9458 0.3217 0.042 Uiso 1 1 calc R
C19 C 0.8155(6) 0.9349(5) 0.4680(3) 0.0256(10) Uani 1 1 d .
C20 C 0.8943(7) 1.0285(6) 0.4232(4) 0.0369(13) Uani 1 1 d .
H20A H 0.8228 1.0469 0.3713 0.044 Uiso 1 1 calc R
C21 C 1.0795(7) 1.0943(5) 0.4562(4) 0.0361(13) Uani 1 1 d .
H21A H 1.1331 1.1584 0.4271 0.043 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
O3 Zn1 O1 108.22(14) . .
O3 Zn1 O4 122.78(14) . .
O1 Zn1 O4 101.37(14) . .
O3 Zn1 N1 107.68(15) . .
O1 Zn1 N1 114.17(14) . .
O4 Zn1 N1 102.81(14) . .
C13 O1 Zn1 135.8(3) . .
C14 O3 Zn1 139.3(3) 2_566 .
C14 O4 Zn1 130.8(3) . .
C1 O5 C7 118.9(3) . .
C15 O7 H7 109.5 . .
C16 N1 C17 105.7(4) . .
C16 N1 Zn1 121.2(3) . .
C17 N1 Zn1 132.6(3) . .
C16 N2 C18 106.6(4) . .
C16 N2 C19 125.2(4) . .
C18 N2 C19 128.1(4) . .
C6 C1 C2 122.9(4) . .
C6 C1 O5 121.7(4) . .
C2 C1 O5 115.2(4) . .
C1 C2 C3 117.8(4) . .
C1 C2 C13 117.8(4) . .
C3 C2 C13 124.4(4) . .
C4 C3 C2 118.9(4) . .
C4 C3 C14 119.3(4) . 2_666
C2 C3 C14 121.7(4) . 2_666
C5 C4 C3 121.6(4) . .
C5 C4 H4A 119.2 . .
C3 C4 H4A 119.2 . .
C6 C5 C4 119.6(5) . .
C6 C5 H5A 120.2 . .
C4 C5 H5A 120.2 . .
C1 C6 C5 119.1(5) . .
C1 C6 H6A 120.5 . .
C5 C6 H6A 120.5 . .
C12 C7 C8 121.0(5) . .
C12 C7 O5 116.2(4) . .
C8 C7 O5 122.6(4) . .
C7 C8 C9 119.5(5) . .
C7 C8 H8A 120.3 . .
C9 C8 H8A 120.3 . .
C10 C9 C8 119.4(5) . .
C10 C9 C15 117.4(5) . .
C8 C9 C15 123.2(5) . .
C11 C10 C9 120.6(5) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 119.9(5) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C7 C12 C11 119.7(5) . .
C7 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
O2 C13 O1 123.0(4) . .
O2 C13 C2 118.4(4) . .
O1 C13 C2 118.4(4) . .
O3 C14 O4 125.0(5) 2_566 .
O3 C14 C3 116.4(4) 2_566 2_666
O4 C14 C3 118.6(4) . 2_666
O6 C15 O7 122.6(6) . .
O6 C15 C9 124.6(5) . .
O7 C15 C9 112.8(5) . .
N1 C16 N2 111.2(4) . .
N1 C16 H16A 124.4 . .
N2 C16 H16A 124.4 . .
C18 C17 N1 110.3(5) . .
C18 C17 H17A 124.9 . .
N1 C17 H17A 124.9 . .
C17 C18 N2 106.1(4) . .
C17 C18 H18A 126.9 . .
N2 C18 H18A 126.9 . .
C21 C19 C20 120.7(4) 2_776 .
C21 C19 N2 120.2(4) 2_776 .
C20 C19 N2 119.1(4) . .
C21 C20 C19 119.5(5) . .
C21 C20 H20A 120.3 . .
C19 C20 H20A 120.3 . .
C19 C21 C20 119.8(5) 2_776 .
C19 C21 H21A 120.1 2_776 .
C20 C21 H21A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.916(3) .
Zn1 O1 1.931(3) .
Zn1 O4 1.963(3) .
Zn1 N1 1.977(3) .
O1 C13 1.271(5) .
O2 C13 1.233(5) .
O3 C14 1.254(5) 2_566
O4 C14 1.258(5) .
O5 C1 1.391(5) .
O5 C7 1.393(5) .
O6 C15 1.200(6) .
O7 C15 1.321(6) .
O7 H7 0.8200 .
N1 C16 1.317(5) .
N1 C17 1.369(6) .
N2 C16 1.352(5) .
N2 C18 1.382(6) .
N2 C19 1.438(5) .
C1 C6 1.377(7) .
C1 C2 1.383(7) .
C2 C3 1.412(6) .
C2 C13 1.521(6) .
C3 C4 1.392(6) .
C3 C14 1.500(7) 2_666
C4 C5 1.380(7) .
C4 H4A 0.9300 .
C5 C6 1.379(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.368(7) .
C7 C8 1.379(7) .
C8 C9 1.386(7) .
C8 H8A 0.9300 .
C9 C10 1.384(7) .
C9 C15 1.488(8) .
C10 C11 1.373(8) .
C10 H10A 0.9300 .
C11 C12 1.383(8) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C14 O3 1.254(5) 2_566
C14 C3 1.500(7) 2_666
C16 H16A 0.9300 .
C17 C18 1.344(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C21 1.372(7) 2_776
C19 C20 1.384(6) .
C20 C21 1.378(6) .
C20 H20A 0.9300 .
C21 C19 1.372(7) 2_776
C21 H21A 0.9300 .
