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#$Date: 2019-11-24 13:12:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350090.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_4350090
loop_
_publ_author_name
'Ge, Bang-Di'
'Han, Yue'
'Han, Song-De'
'Li, Jin-Hua'
'Wang, Guo-Ming'
_publ_section_title
;
 Tunable photochromic properties of hybrid solids controlled by the
 conjugated length of non-photochromic units
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2435
_journal_paper_doi               10.1039/C9QI00730J
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C8 H7 N O3 P Zn'
_chemical_formula_weight         261.49
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-06 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.949(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.288(2)
_cell_length_b                   7.3001(6)
_cell_length_c                   10.3726(9)
_cell_measurement_reflns_used    1168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8360
_cell_measurement_theta_min      2.9060
_cell_volume                     1832.3(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98881
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0294
_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)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1305
_reflns_number_total             1621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00730j2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350090
_shelx_shelxl_version_number     2016/6
_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.
;
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
C1 C 0.40823(15) 0.3923(5) 0.8531(4) 0.0325(9) Uani 1 1 d . .
H1 H 0.420705 0.288465 0.812573 0.039 Uiso 1 1 calc R U
C2 C 0.44442(16) 0.5338(5) 0.8812(4) 0.0366(9) Uani 1 1 d . .
H2 H 0.480657 0.524398 0.859410 0.044 Uiso 1 1 calc R U
C3 C 0.42742(14) 0.6910(4) 0.9420(3) 0.0278(8) Uani 1 1 d . .
C4 C 0.37283(14) 0.6945(4) 0.9722(4) 0.0305(9) Uani 1 1 d . .
H4 H 0.359285 0.795631 1.013990 0.037 Uiso 1 1 calc R U
C5 C 0.33893(14) 0.5477(4) 0.9401(4) 0.0306(8) Uani 1 1 d . .
H5 H 0.302403 0.553433 0.960323 0.037 Uiso 1 1 calc R U
C6 C 0.45212(15) 0.9803(5) 1.0585(4) 0.0431(11) Uani 1 1 d . .
H6 H 0.420023 0.967809 1.100576 0.052 Uiso 1 1 calc R U
C7 C 0.46496(14) 0.8489(4) 0.9720(4) 0.0291(8) Uani 1 1 d . .
C8 C 0.51440(16) 0.8687(5) 0.9148(4) 0.0419(10) Uani 1 1 d . .
H8 H 0.525042 0.779434 0.857963 0.050 Uiso 1 1 calc R U
H1A H 0.3534(13) -0.259(4) 0.662(3) 0.030(9) Uiso 1 1 d . .
N1 N 0.35549(12) 0.3983(4) 0.8819(3) 0.0285(7) Uani 1 1 d . .
O1 O 0.26583(10) -0.2227(4) 0.7230(2) 0.0390(7) Uani 1 1 d . .
O2 O 0.29837(10) -0.0774(3) 0.5223(2) 0.0302(6) Uani 1 1 d . .
O3 O 0.33906(9) 0.0205(3) 0.7415(2) 0.0278(6) Uani 1 1 d . .
P1 P 0.31322(4) -0.13558(12) 0.66108(9) 0.0232(2) Uani 1 1 d . .
Zn1 Zn 0.30238(2) 0.18003(5) 0.85295(4) 0.02273(14) Uani 1 1 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'
P P 0.1023 0.0942 '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
N1 C1 C2 122.3(3) . .
C1 C2 C3 120.6(3) . .
C4 C3 C2 116.4(3) . .
C4 C3 C7 121.2(3) . .
C2 C3 C7 122.3(3) . .
C5 C4 C3 119.6(3) . .
N1 C5 C4 123.6(3) . .
C7 C6 C8 121.8(3) . 5_677
C6 C7 C8 117.4(3) . .
C6 C7 C3 120.7(3) . .
C8 C7 C3 121.9(3) . .
C6 C8 C7 120.8(3) 5_677 .
C5 N1 C1 117.5(3) . .
C5 N1 Zn1 119.5(2) . .
C1 N1 Zn1 122.8(2) . .
P1 O1 Zn1 130.45(15) . 4_546
P1 O2 Zn1 137.20(15) . 6
P1 O3 Zn1 126.70(14) . .
O1 P1 O2 113.32(14) . .
O1 P1 O3 112.20(14) . .
O2 P1 O3 111.47(13) . .
O1 Zn1 O3 114.18(10) 4_556 .
O1 Zn1 O2 114.33(10) 4_556 6_556
O3 Zn1 O2 112.20(10) . 6_556
O1 Zn1 N1 106.46(12) 4_556 .
O3 Zn1 N1 103.95(10) . .
O2 Zn1 N1 104.46(11) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(5) .
C1 C2 1.371(5) .
C2 C3 1.389(5) .
C3 C4 1.389(5) .
C3 C7 1.486(4) .
C4 C5 1.375(4) .
C5 N1 1.325(4) .
C6 C7 1.369(5) .
C6 C8 1.383(5) 5_677
C7 C8 1.392(5) .
N1 Zn1 2.056(3) .
O1 P1 1.507(3) .
O1 Zn1 1.909(2) 4_546
O2 P1 1.515(2) .
O2 Zn1 1.919(2) 6
O3 P1 1.516(2) .
O3 Zn1 1.914(2) .
