#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:23:37 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345043.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_4345043
loop_
_publ_author_name
'Feng, Xun'
'Feng, Yuquan'
'Guo, Nan'
'Sun, Yiling'
'Zhang, Tian'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 Series d-f Heteronuclear Metal-Organic Frameworks: Color Tunability and
 Luminescent Probe with Switchable Properties.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1713
_journal_page_last               1721
_journal_paper_doi               10.1021/acs.inorgchem.6b02851
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C12 H10 N4 O10 Zn, C10 H8 N2'
_chemical_formula_sum            'C22 H18 N6 O10 Zn'
_chemical_formula_weight         591.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                93.2040(9)
_cell_angle_beta                 91.7556(9)
_cell_angle_gamma                102.1990(9)
_cell_formula_units_Z            1
_cell_length_a                   5.4593(5)
_cell_length_b                   6.3761(6)
_cell_length_c                   17.7415(17)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.893
_cell_measurement_theta_min      3.275
_cell_volume                     602.11(10)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4793
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.276
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   0.7571
_exptl_transmission_factor_min   0.6061
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²+2.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2132
_reflns_number_total             2196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02851_si_006.cif
_cod_data_source_block           zn
_cod_depositor_comments
'Adding full bibliography for 4345043--4345044.cif.'
_cod_database_code               4345043
_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_max   0.757
_shelx_estimated_absorpt_t_min   0.606
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.84 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.5000 0.5000 0.0243(2) Uani 1 2 d S T P
O1 O 0.2673(6) 0.7173(5) 0.53495(19) 0.0336(8) Uani 1 1 d . . .
O2 O 0.2341(7) 0.9562(6) 0.6290(2) 0.0419(9) Uani 1 1 d . . .
O3 O 0.3907(9) 1.0372(7) 0.7654(2) 0.0556(12) Uani 1 1 d . . .
O4 O 0.6587(9) 0.9297(7) 0.8434(2) 0.0561(12) Uani 1 1 d . . .
O1W O 0.2090(6) 0.2207(6) 0.5085(2) 0.0359(8) Uani 1 1 d D . .
H1WA H 0.059(4) 0.229(10) 0.505(4) 0.054 Uiso 1 1 d DR . .
H1WB H 0.233(12) 0.097(4) 0.511(4) 0.054 Uiso 1 1 d DR . .
N1 N 0.5865(7) 0.5383(6) 0.6173(2) 0.0279(8) Uani 1 1 d . . .
N2 N 0.7343(8) 0.6089(7) 0.7355(2) 0.0314(9) Uani 1 1 d . . .
N3 N 0.0439(9) 0.5638(8) 0.8602(2) 0.0429(11) Uani 1 1 d . . .
C1 C 0.3190(9) 0.8000(7) 0.6009(3) 0.0299(10) Uani 1 1 d . . .
C2 C 0.4929(8) 0.7057(7) 0.6486(3) 0.0269(10) Uani 1 1 d . . .
C3 C 0.5796(9) 0.7505(8) 0.7230(3) 0.0307(10) Uani 1 1 d . . .
C4 C 0.5471(11) 0.9109(9) 0.7831(3) 0.0400(12) Uani 1 1 d . . .
C5 C 0.7333(9) 0.4850(7) 0.6710(3) 0.0285(10) Uani 1 1 d . . .
C6 C 0.8755(10) 0.3112(9) 0.6619(3) 0.0385(12) Uani 1 1 d . . .
H6A H 0.8799 0.2425 0.7086 0.058 Uiso 1 1 calc GR . .
H6B H 1.0436 0.3715 0.6485 0.058 Uiso 1 1 calc GR . .
H6C H 0.7948 0.2072 0.6228 0.058 Uiso 1 1 calc GR . .
C7 C 0.1075(11) 0.7029(10) 0.9197(3) 0.0455(14) Uani 1 1 d . . .
H7 H 0.0294 0.8190 0.9240 0.055 Uiso 1 1 calc R . .
C8 C 0.2826(11) 0.6857(9) 0.9757(3) 0.0434(13) Uani 1 1 d . . .
H8 H 0.3189 0.7876 1.0164 0.052 Uiso 1 1 calc R . .
C9 C 0.4039(10) 0.5146(9) 0.9707(3) 0.0363(11) Uani 1 1 d . . .
C10 C 0.3394(13) 0.3682(11) 0.9087(3) 0.0581(18) Uani 1 1 d . . .
H10 H 0.4159 0.2516 0.9025 0.070 Uiso 1 1 calc R . .
C11 C 0.1592(14) 0.3989(12) 0.8563(4) 0.063(2) Uani 1 1 d . . .
H11 H 0.1156 0.2978 0.8157 0.076 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
O1 Zn1 O1 180.0(2) 2_666 .
O1W Zn1 O1 93.54(14) . .
O1W Zn1 O1 93.54(14) 2_666 2_666
O1W Zn1 O1 86.46(14) 2_666 .
O1W Zn1 O1 86.46(14) . 2_666
O1W Zn1 O1W 180.0 . 2_666
N1 Zn1 O1 100.93(13) 2_666 .
N1 Zn1 O1 79.07(13) 2_666 2_666
N1 Zn1 O1 79.07(13) . .
N1 Zn1 O1 100.93(13) . 2_666
N1 Zn1 O1W 93.93(15) 2_666 2_666
N1 Zn1 O1W 86.07(15) 2_666 .
N1 Zn1 O1W 86.07(15) . 2_666
N1 Zn1 O1W 93.93(15) . .
N1 Zn1 N1 180.0 . 2_666
C1 O1 Zn1 113.8(3) . .
Zn1 O1W H1WA 120(5) . .
Zn1 O1W H1WB 124(5) . .
H1WA O1W H1WB 115(6) . .
C2 N1 Zn1 109.9(3) . .
C5 N1 Zn1 142.7(3) . .
C5 N1 C2 106.0(4) . .
C5 N2 C3 108.0(4) . .
C7 N3 C11 116.1(5) . .
O1 C1 O2 124.6(4) . .
O1 C1 C2 116.8(4) . .
O2 C1 C2 118.6(4) . .
N1 C2 C1 118.2(4) . .
N1 C2 C3 109.8(4) . .
C3 C2 C1 131.9(4) . .
N2 C3 C2 105.1(4) . .
N2 C3 C4 120.6(4) . .
C2 C3 C4 134.2(4) . .
O3 C4 C3 115.7(4) . .
O4 C4 O3 122.1(5) . .
O4 C4 C3 122.2(5) . .
N1 C5 N2 111.0(4) . .
N1 C5 C6 124.7(4) . .
N2 C5 C6 124.3(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 H7 117.9 . .
N3 C7 C8 124.1(5) . .
C8 C7 H7 117.9 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.3(5) . .
C9 C8 H8 120.3 . .
C8 C9 C9 122.4(6) . 2_667
C10 C9 C8 117.2(5) . .
C10 C9 C9 120.4(6) . 2_667
C9 C10 H10 120.6 . .
C11 C10 C9 118.9(5) . .
C11 C10 H10 120.6 . .
N3 C11 C10 124.4(6) . .
N3 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.148(3) .
Zn1 O1 2.148(3) 2_666
Zn1 O1W 2.137(3) .
Zn1 O1W 2.137(3) 2_666
Zn1 N1 2.109(4) 2_666
Zn1 N1 2.109(4) .
O1 C1 1.254(6) .
O2 C1 1.269(6) .
O3 C4 1.334(7) .
O4 C4 1.203(7) .
O1W H1WA 0.835(10) .
O1W H1WB 0.831(10) .
N1 C2 1.375(6) .
N1 C5 1.330(6) .
N2 C3 1.382(6) .
N2 C5 1.352(6) .
N3 C7 1.329(7) .
N3 C11 1.334(8) .
C1 C2 1.493(6) .
C2 C3 1.382(6) .
C3 C4 1.476(7) .
C5 C6 1.486(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7 0.9300 .
C7 C8 1.383(8) .
C8 H8 0.9300 .
C8 C9 1.391(7) .
C9 C9 1.501(9) 2_667
C9 C10 1.388(8) .
C10 H10 0.9300 .
C10 C11 1.384(8) .
C11 H11 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O1 0.835(10) 2.00(2) 2.803(5) 162(6) 2_566
O1W H1WB O2 0.831(10) 2.32(6) 2.815(5) 119(6) 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O1 C1 O2 168.6(4) . .
Zn1 O1 C1 C2 -11.4(6) . .
Zn1 N1 C2 C1 10.2(5) . .
Zn1 N1 C2 C3 -171.5(3) . .
Zn1 N1 C5 N2 165.3(4) . .
Zn1 N1 C5 C6 -15.3(9) . .
O1 C1 C2 N1 0.8(7) . .
O1 C1 C2 C3 -177.0(5) . .
O2 C1 C2 N1 -179.2(4) . .
O2 C1 C2 C3 3.0(8) . .
N1 C2 C3 N2 1.6(6) . .
N1 C2 C3 C4 178.7(6) . .
N2 C3 C4 O3 -179.0(5) . .
N2 C3 C4 O4 2.6(9) . .
N3 C7 C8 C9 0.4(10) . .
C1 C2 C3 N2 179.5(5) . .
C1 C2 C3 C4 -3.3(10) . .
C2 N1 C5 N2 0.9(6) . .
C2 N1 C5 C6 -179.6(5) . .
C2 C3 C4 O3 4.2(9) . .
C2 C3 C4 O4 -174.2(6) . .
C3 N2 C5 N1 0.0(6) . .
C3 N2 C5 C6 -179.4(5) . .
C5 N1 C2 C1 -179.8(4) . .
C5 N1 C2 C3 -1.6(6) . .
C5 N2 C3 C2 -1.0(6) . .
C5 N2 C3 C4 -178.6(5) . .
C7 N3 C11 C10 -1.2(12) . .
C7 C8 C9 C9 180.0(7) . 2_667
C7 C8 C9 C10 -0.3(9) . .
C8 C9 C10 C11 -0.5(11) . .
C9 C9 C10 C11 179.3(7) 2_667 .
C9 C10 C11 N3 1.3(13) . .
C11 N3 C7 C8 0.3(10) . .
