#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:18:06 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153106 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220964.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_7220964
loop_
_publ_author_name
'Deng, Mingli'
'Tai, Shijun'
'Zhang, Weiquan'
'Wang, Yongchen'
'Zhu, Jiaxing'
'Zhang, Jinsheng'
'Ling, Yun'
'Zhou, Yaming'
_publ_section_title
;
 A self-catenated rob-type porous coordination polymer constructed from
 triazolate and carboxylate ligands: fluorescence response to the
 reversible phase transformation
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6023
_journal_paper_doi               10.1039/C5CE00887E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H22 N6 O8 Zn2'
_chemical_formula_weight         605.17
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.490(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.028(10)
_cell_length_b                   9.647(3)
_cell_length_c                   9.871(3)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.18
_cell_volume                     3590.3(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12625
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.371
_diffrn_reflns_theta_min         1.080
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0845
_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)+(0.1448P)²+16.6767P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3017
_reflns_number_total             4053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00887e2.cif
_cod_data_source_block           MAC-14
_cod_depositor_comments
'Adding full bibliography for 7220962--7220964.cif.'
_cod_original_cell_volume        3590.3(16)
_cod_database_code               7220964
_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   0.699
_shelx_estimated_absorpt_t_max   0.790
_shelxl_version_number           2013-2
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
Zn1 Zn 0.28442(2) 0.17537(7) 0.40152(6) 0.0421(3) Uani 1 1 d . .
N1 N 0.26802(14) -0.0310(5) 0.7579(5) 0.0491(12) Uani 1 1 d . .
N2 N 0.24357(13) 0.1534(5) 0.6462(5) 0.0433(11) Uani 1 1 d . .
N3 N 0.26879(14) 0.0978(5) 0.5743(5) 0.0471(12) Uani 1 1 d . .
O1 O 0.3305(2) 0.2311(11) 0.3140(16) 0.162(5) Uani 1 1 d . U
O2 O 0.3393(3) 0.096(2) 0.4590(13) 0.192(5) Uani 1 1 d . U
C1 C 0.3509(3) 0.152(2) 0.3775(18) 0.145(7) Uani 1 1 d . .
C2 C 0.38760(15) 0.1514(10) 0.3485(9) 0.108(4) Uani 1 1 d G U
C3 C 0.4121(2) 0.0857(12) 0.4440(8) 0.158(6) Uani 1 1 d G U
H3 H 0.4048 0.0453 0.5212 0.190 Uiso 1 1 calc R U
C6 C 0.4476(2) 0.0804(13) 0.4242(9) 0.159(6) Uani 1 1 d G U
H6 H 0.4641 0.0364 0.4881 0.191 Uiso 1 1 calc R U
C7 C 0.45859(14) 0.1407(11) 0.3088(9) 0.110(4) Uani 1 1 d G U
C5 C 0.43404(19) 0.2064(10) 0.2133(8) 0.118(4) Uani 1 1 d G U
H5 H 0.4414 0.2467 0.1361 0.142 Uiso 1 1 calc R U
C4 C 0.39854(17) 0.2117(10) 0.2332(9) 0.111(4) Uani 1 1 d G U
H4 H 0.3821 0.2557 0.1693 0.133 Uiso 1 1 calc R U
C8 C 0.4961(2) 0.1446(14) 0.2997(13) 0.112(4) Uani 1 1 d . .
H8 H 0.5127 0.1471 0.3776 0.134 Uiso 1 1 calc R U
C9 C 0.24465(17) 0.0723(6) 0.7555(6) 0.0503(15) Uani 1 1 d . .
H9 H 0.2304 0.0862 0.8241 0.060 Uiso 1 1 calc R U
C10 C 0.28218(17) -0.0093(6) 0.6416(6) 0.0489(15) Uani 1 1 d . .
H10 H 0.2997 -0.0652 0.6126 0.059 Uiso 1 1 calc R U
O3 O 0.1478(9) 0.176(3) 0.155(3) 0.361(16) Uani 1 1 d . U
H3A H 0.1315 0.1123 0.1335 0.541 Uiso 1 1 d R U
H3B H 0.1373 0.2490 0.2015 0.541 Uiso 1 1 d R U
O4 O 0.1853(10) 0.158(3) 0.020(4) 0.408(18) Uani 1 1 d . U
H4B H 0.1797 0.0559 0.0237 0.612 Uiso 1 1 d R U
H4A H 0.2050 0.1688 -0.0058 0.612 Uiso 1 1 d 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
N2 Zn1 N3 107.48(19) 7_556 .
N2 Zn1 N1 107.4(2) 7_556 6
N3 Zn1 N1 103.8(2) . 6
N2 Zn1 O1 97.9(4) 7_556 .
N3 Zn1 O1 141.9(4) . .
N1 Zn1 O1 94.8(3) 6 .
N2 Zn1 O2 143.2(5) 7_556 .
N3 Zn1 O2 91.5(4) . .
N1 Zn1 O2 97.8(4) 6 .
O1 Zn1 O2 52.7(5) . .
C9 N1 C10 102.1(5) . .
C9 N1 Zn1 132.0(4) . 6_556
C10 N1 Zn1 125.6(4) . 6_556
C9 N2 N3 103.9(5) . .
C9 N2 Zn1 129.8(4) . 7_556
N3 N2 Zn1 126.2(4) . 7_556
C10 N3 N2 107.5(4) . .
C10 N3 Zn1 126.1(4) . .
N2 N3 Zn1 126.4(4) . .
C1 O1 Zn1 98.0(11) . .
C1 O2 Zn1 95.5(14) . .
O2 C1 O1 113.4(12) . .
O2 C1 C2 128(2) . .
O1 C1 C2 118.0(18) . .
C3 C2 C4 120.0 . .
C3 C2 C1 116.4(11) . .
C4 C2 C1 123.6(11) . .
C2 C3 C6 120.0 . .
C2 C3 H3 120.0 . .
C6 C3 H3 120.0 . .
C7 C6 C3 120.0 . .
C7 C6 H6 120.0 . .
C3 C6 H6 120.0 . .
C6 C7 C5 120.0 . .
C6 C7 C8 117.8(7) . .
C5 C7 C8 121.9(7) . .
C7 C5 C4 120.0 . .
C7 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C4 C2 120.0 . .
C5 C4 H4 120.0 . .
C2 C4 H4 120.0 . .
C8 C8 C7 117.3(16) 2_655 .
C8 C8 H8 121.4 2_655 .
C7 C8 H8 121.4 . .
N2 C9 N1 113.8(5) . .
N2 C9 H9 123.1 . .
N1 C9 H9 123.1 . .
N3 C10 N1 112.8(5) . .
N3 C10 H10 123.6 . .
N1 C10 H10 123.6 . .
H3A O3 H3B 108.0 . .
H4B O4 H4A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 1.988(5) 7_556
Zn1 N3 2.021(5) .
Zn1 N1 2.027(5) 6
Zn1 O1 2.121(10) .
Zn1 O2 2.226(13) .
N1 C9 1.333(8) .
N1 C10 1.346(7) .
N1 Zn1 2.027(5) 6_556
N2 C9 1.329(7) .
N2 N3 1.375(6) .
N2 Zn1 1.988(5) 7_556
N3 C10 1.296(8) .
O1 C1 1.20(2) .
O2 C1 1.11(2) .
C1 C2 1.461(11) .
C2 C3 1.3900 .
C2 C4 1.3900 .
C3 C6 1.3900 .
C3 H3 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C5 1.3900 .
C7 C8 1.440(10) .
C5 C4 1.3900 .
C5 H5 0.9300 .
C4 H4 0.9300 .
C8 C8 1.06(2) 2_655
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
O3 H3A 0.8794 .
O3 H3B 0.9527 .
O4 H4B 1.0096 .
O4 H4A 0.8294 .
