#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:20:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350103.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_4350103
loop_
_publ_author_name
'Li, Li'
'Tu, Zu-Ming'
'Hua, Yang'
'Li, Xiao-Nan'
'Wang, Hai-Yu'
'Zhang, Hong'
_publ_section_title
;
 A novel multifunction photochromic metal--organic framework for rapid
 ultraviolet light detection, amine-selective sensing and inkless and
 erasable prints
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3077
_journal_paper_doi               10.1039/C9QI01037H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C18 H17 N O10 Zn'
_chemical_formula_weight         472.70
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2018-11-01 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                76.875(2)
_cell_angle_beta                 80.247(2)
_cell_angle_gamma                62.573(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1059(10)
_cell_length_b                   9.2243(10)
_cell_length_c                   13.2852(15)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.52
_cell_volume                     961.88(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6089
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.677
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+0.2881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3468
_reflns_number_total             3798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qi01037h2.cif
_cod_data_source_block           rt_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1    '
_cod_database_code               4350103
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 0.58516(3) 0.10687(3) 0.80447(2) 0.02725(12) Uani 1 1 d .
O1 O 0.4640(2) 0.1087(2) 0.69055(14) 0.0349(4) Uani 1 1 d .
O2 O 0.2998(2) 0.1291(2) 1.14521(14) 0.0356(4) Uani 1 1 d .
O3 O 0.4146(2) 0.2249(2) 0.90239(14) 0.0391(4) Uani 1 1 d .
O4 O 0.7452(2) 0.1850(2) 0.71697(14) 0.0385(4) Uani 1 1 d .
O5 O 0.5415(2) 0.2789(3) 0.57128(14) 0.0408(5) Uani 1 1 d .
O6 O 0.2207(3) 0.0426(2) 1.03131(17) 0.0441(5) Uani 1 1 d .
N1 N 0.2175(3) 0.5183(3) 0.21692(16) 0.0313(4) Uani 1 1 d .
O2W O 0.0462(3) 0.9358(3) 0.73060(19) 0.0521(5) Uani 1 1 d D
O1W O 0.2065(3) 0.0476(4) 0.8275(2) 0.0610(7) Uani 1 1 d D
O7 O 0.2999(3) 0.4326(3) 0.7749(2) 0.0755(9) Uani 1 1 d .
O3W O 0.3102(4) 0.7004(3) 0.6341(2) 0.0710(8) Uani 1 1 d D
C1 C 0.1436(3) 0.4271(3) 0.93619(17) 0.0243(5) Uani 1 1 d .
C2 C 0.2219(3) 0.1548(3) 1.06745(18) 0.0278(5) Uani 1 1 d .
C3 C -0.0290(3) 0.4080(3) 1.09133(18) 0.0261(5) Uani 1 1 d .
H3 H -0.0486 0.3463 1.1533 0.031 Uiso 1 1 calc R
C4 C 0.1134(3) 0.3341(3) 1.02841(17) 0.0238(4) Uani 1 1 d .
C5 C 0.2967(3) 0.3595(3) 0.8641(2) 0.0324(5) Uani 1 1 d .
C6 C 0.1501(3) 0.3892(3) 0.39448(19) 0.0340(5) Uani 1 1 d .
C7 C 0.4530(3) 0.2054(3) 0.60399(19) 0.0304(5) Uani 1 1 d .
C8 C 0.4394(3) 0.5044(3) 0.04605(19) 0.0314(5) Uani 1 1 d .
C9 C 0.3239(3) 0.2296(3) 0.53621(18) 0.0311(5) Uani 1 1 d .
C10 C 0.2649(3) 0.3682(3) 0.45967(19) 0.0320(5) Uani 1 1 d .
H10 H 0.3028 0.4483 0.4519 0.038 Uiso 1 1 calc R
C11 C 0.0918(3) 0.5359(4) 0.3092(2) 0.0394(6) Uani 1 1 d .
H11A H 0.0684 0.6347 0.3356 0.047 Uiso 1 1 calc R
H11B H -0.0108 0.5499 0.2869 0.047 Uiso 1 1 calc R
C12 C 0.3590(4) 0.3812(4) 0.2105(2) 0.0444(7) Uani 1 1 d .
H12 H 0.3819 0.2909 0.2641 0.053 Uiso 1 1 calc R
C13 C 0.2899(4) 0.6446(3) 0.0543(2) 0.0419(6) Uani 1 1 d .
H13 H 0.2633 0.7361 0.0014 0.050 Uiso 1 1 calc R
C14 C 0.2660(4) 0.1097(4) 0.5485(2) 0.0418(6) Uani 1 1 d .
H14 H 0.3040 0.0166 0.6000 0.050 Uiso 1 1 calc R
C15 C 0.1818(4) 0.6487(3) 0.1396(2) 0.0412(6) Uani 1 1 d .
H15 H 0.0820 0.7431 0.1442 0.049 Uiso 1 1 calc R
C16 C 0.0944(4) 0.2677(4) 0.4074(2) 0.0471(7) Uani 1 1 d .
H16 H 0.0178 0.2798 0.3640 0.057 Uiso 1 1 calc R
C17 C 0.4710(4) 0.3711(4) 0.1264(2) 0.0478(7) Uani 1 1 d .
H17 H 0.5689 0.2743 0.1232 0.057 Uiso 1 1 calc R
C18 C 0.1515(5) 0.1306(5) 0.4834(3) 0.0538(8) Uani 1 1 d .
H18 H 0.1130 0.0509 0.4914 0.065 Uiso 1 1 calc R
H2WA H 0.127(3) 0.868(4) 0.697(3) 0.081 Uiso 1 1 d D
H2WB H 0.095(4) 0.959(5) 0.769(3) 0.081 Uiso 1 1 d D
H1WA H 0.225(5) 0.041(6) 0.8886(12) 0.081 Uiso 1 1 d D
H3WA H 0.324(5) 0.602(2) 0.653(3) 0.081 Uiso 1 1 d D
H3WB H 0.355(5) 0.700(5) 0.5729(14) 0.081 Uiso 1 1 d D
H1WB H 0.280(4) 0.060(6) 0.785(2) 0.081 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 113.20(8) . 2_657
O3 Zn1 O4 125.33(8) . .
O2 Zn1 O4 109.40(8) 2_657 .
O3 Zn1 O1 105.24(8) . .
O2 Zn1 O1 100.83(8) 2_657 .
O4 Zn1 O1 98.58(7) . .
C7 O1 Zn1 121.56(16) . .
C2 O2 Zn1 110.01(15) . 2_657
C5 O3 Zn1 115.93(16) . .
C12 N1 C15 120.1(2) . .
C12 N1 C11 122.8(2) . .
C15 N1 C11 117.1(2) . .
H2WA O2W H2WB 103(2) . .
H1WA O1W H1WB 112(2) . .
H3WA O3W H3WB 102(2) . .
C4 C1 C3 119.3(2) . 2_567
C4 C1 C5 123.1(2) . .
C3 C1 C5 117.6(2) 2_567 .
O6 C2 O2 123.7(2) . .
O6 C2 C4 121.2(2) . .
O2 C2 C4 114.8(2) . .
C4 C3 C1 121.5(2) . 2_567
C4 C3 H3 119.2 . .
C1 C3 H3 119.2 2_567 .
C3 C4 C1 119.2(2) . .
C3 C4 C2 115.1(2) . .
C1 C4 C2 125.7(2) . .
O7 C5 O3 124.8(2) . .
O7 C5 C1 119.7(2) . .
O3 C5 C1 115.4(2) . .
C10 C6 C16 118.7(2) . .
C10 C6 C11 120.8(2) . .
C16 C6 C11 120.4(2) . .
O5 C7 O1 125.1(2) . .
O5 C7 C9 118.2(2) . .
O1 C7 C9 116.7(2) . .
C17 C8 C13 117.3(2) . .
C17 C8 C8 121.0(3) . 2_665
C13 C8 C8 121.8(3) . 2_665
C10 C9 C14 119.5(2) . .
C10 C9 C7 120.4(2) . .
C14 C9 C7 120.0(2) . .
C9 C10 C6 121.0(2) . .
C9 C10 H10 119.5 . .
C6 C10 H10 119.5 . .
C6 C11 N1 112.6(2) . .
C6 C11 H11A 109.1 . .
N1 C11 H11A 109.1 . .
C6 C11 H11B 109.1 . .
N1 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N1 C12 C17 121.1(3) . .
N1 C12 H12 119.5 . .
C17 C12 H12 119.5 . .
C15 C13 C8 120.3(2) . .
C15 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
C18 C14 C9 119.5(3) . .
C18 C14 H14 120.2 . .
C9 C14 H14 120.2 . .
N1 C15 C13 120.9(3) . .
N1 C15 H15 119.5 . .
C13 C15 H15 119.5 . .
C18 C16 C6 120.6(3) . .
C18 C16 H16 119.7 . .
C6 C16 H16 119.7 . .
C12 C17 C8 120.3(3) . .
C12 C17 H17 119.9 . .
C8 C17 H17 119.9 . .
C16 C18 C14 120.7(3) . .
C16 C18 H18 119.7 . .
C14 C18 H18 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9212(17) .
Zn1 O2 1.9385(17) 2_657
Zn1 O4 2.0020(18) .
Zn1 O1 2.0116(18) .
O1 C7 1.273(3) .
O2 C2 1.268(3) .
O2 Zn1 1.9385(17) 2_657
O3 C5 1.274(3) .
O5 C7 1.244(3) .
O6 C2 1.241(3) .
N1 C12 1.333(4) .
N1 C15 1.341(3) .
N1 C11 1.511(3) .
O2W H2WA 0.850(10) .
O2W H2WB 0.851(10) .
O1W H1WA 0.841(10) .
O1W H1WB 0.832(10) .
O7 C5 1.226(3) .
O3W H3WA 0.842(10) .
O3W H3WB 0.845(10) .
C1 C4 1.392(3) .
C1 C3 1.396(3) 2_567
C1 C5 1.506(3) .
C2 C4 1.504(3) .
C3 C4 1.386(3) .
C3 C1 1.396(3) 2_567
C3 H3 0.9300 .
C6 C10 1.387(4) .
C6 C16 1.397(4) .
C6 C11 1.497(4) .
C7 C9 1.506(3) .
C8 C17 1.384(4) .
C8 C13 1.389(4) .
C8 C8 1.492(5) 2_665
C9 C10 1.385(4) .
C9 C14 1.398(4) .
C10 H10 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C17 1.368(4) .
C12 H12 0.9300 .
C13 C15 1.364(4) .
C13 H13 0.9300 .
C14 C18 1.383(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C18 1.372(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
