#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:36:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/77/7237771.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_7237771
loop_
_publ_author_name
'Ge, Bang-Di'
'Han, Song-De'
'Wei, Qi'
'Li, Jin-Hua'
'Wang, Guo-Ming'
_publ_section_title
;
 Coordination-driven strategy towards crystalline hybrid photochromic
 materials via the marriage of a non-photochromic extended dipyridine unit
 and zincophosphate
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3920
_journal_paper_doi               10.1039/C9TC00851A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C8 H13 N O7 P Zn'
_chemical_formula_weight         331.53
_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
;
2019-01-17 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.901(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.027(2)
_cell_length_b                   10.6307(9)
_cell_length_c                   9.0300(7)
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.3470
_cell_measurement_theta_min      3.0090
_cell_volume                     2485.2(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  0.0240
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.976
_diffrn_reflns_theta_max         24.976
_diffrn_reflns_theta_min         3.011
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0295
_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)+(0.0208P)²+8.0055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1894
_reflns_number_total             2195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc00851a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237771
_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 0.13915(13) 0.1692(3) 0.8911(4) 0.0349(8) Uani 1 1 d . .
H1 H 0.147629 0.249608 0.926142 0.042 Uiso 1 1 calc R U
C2 C 0.09825(13) 0.1556(3) 0.7834(4) 0.0388(8) Uani 1 1 d . .
H2 H 0.079632 0.225913 0.747818 0.047 Uiso 1 1 calc R U
C3 C 0.08465(12) 0.0375(3) 0.7278(3) 0.0267(7) Uani 1 1 d . .
C4 C 0.11416(13) -0.0619(3) 0.7876(4) 0.0335(8) Uani 1 1 d . .
H4 H 0.106849 -0.143278 0.754084 0.040 Uiso 1 1 calc R U
C5 C 0.15394(13) -0.0413(3) 0.8956(3) 0.0314(7) Uani 1 1 d . .
H5 H 0.172787 -0.110060 0.934876 0.038 Uiso 1 1 calc R U
C6 C 0.04151(12) 0.0186(3) 0.6106(3) 0.0278(7) Uani 1 1 d . .
C7 C 0.01907(14) 0.1186(3) 0.5296(4) 0.0380(8) Uani 1 1 d . .
H7 H 0.031544 0.199553 0.548762 0.046 Uiso 1 1 calc R U
C8 C 0.02143(13) -0.1000(3) 0.5789(4) 0.0361(8) Uani 1 1 d . .
H8 H 0.035590 -0.168765 0.632118 0.043 Uiso 1 1 calc R U
N1 N 0.16700(9) 0.0733(2) 0.9473(3) 0.0244(5) Uani 1 1 d . .
O1 O 0.28600(8) 0.09821(19) 0.9301(2) 0.0283(5) Uani 1 1 d . .
O2 O 0.33180(8) 0.1588(2) 0.7197(2) 0.0352(5) Uani 1 1 d D .
H2A H 0.329272 0.157104 0.625711 0.053 Uiso 1 1 d DR U
O3 O 0.25499(9) 0.28650(19) 0.7789(2) 0.0335(5) Uani 1 1 d . .
O4 O 0.24112(8) 0.07784(18) 0.6673(2) 0.0274(5) Uani 1 1 d D .
P1 P 0.27659(3) 0.15429(7) 0.77457(8) 0.02128(18) Uani 1 1 d . .
Zn1 Zn 0.23534(2) 0.08369(3) 1.07546(3) 0.02073(12) Uani 1 1 d . .
O5 O 0.33160(10) 0.1422(2) 0.4275(3) 0.0450(6) 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 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 120.2(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 116.1(3) . .
C2 C3 C6 122.1(3) . .
C4 C3 C6 121.8(3) . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C8 C6 C7 117.4(3) . .
C8 C6 C3 121.1(3) . .
C7 C6 C3 121.5(3) . .
C8 C7 C6 121.1(3) 5_556 .
C8 C7 H7 119.5 5_556 .
C6 C7 H7 119.5 . .
C7 C8 C6 121.5(3) 5_556 .
C7 C8 H8 119.2 5_556 .
C6 C8 H8 119.2 . .
C1 N1 C5 117.4(3) . .
C1 N1 Zn1 126.3(2) . .
C5 N1 Zn1 115.28(19) . .
P1 O1 Zn1 126.38(13) . .
P1 O2 H2A 109.7 . .
P1 O3 Zn1 131.80(13) . 7_557
P1 O4 Zn1 141.44(14) . 6
O4 P1 O3 108.22(12) . .
O4 P1 O1 114.33(12) . .
O3 P1 O1 111.35(12) . .
O4 P1 O2 109.52(12) . .
O3 P1 O2 109.54(13) . .
O1 P1 O2 103.76(12) . .
O3 Zn1 O4 110.69(9) 7_557 6_556
O3 Zn1 O1 110.79(10) 7_557 .
O4 Zn1 O1 109.51(9) 6_556 .
O3 Zn1 N1 118.73(10) 7_557 .
O4 Zn1 N1 103.01(9) 6_556 .
O1 Zn1 N1 103.52(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.322(4) .
C1 C2 1.374(4) .
C1 H1 0.9300 .
C2 C3 1.384(4) .
C2 H2 0.9300 .
C3 C4 1.383(4) .
C3 C6 1.475(4) .
C4 C5 1.365(4) .
C4 H4 0.9300 .
C5 N1 1.336(4) .
C5 H5 0.9300 .
C6 C8 1.383(4) .
C6 C7 1.385(4) .
C7 C8 1.378(4) 5_556
C7 H7 0.9300 .
C8 H8 0.9300 .
N1 Zn1 2.023(2) .
O1 P1 1.523(2) .
O1 Zn1 1.960(2) .
O2 P1 1.568(2) .
O2 H2A 0.8443 .
O3 P1 1.516(2) .
O3 Zn1 1.905(2) 7_557
O4 P1 1.506(2) .
O4 Zn1 1.9061(19) 6
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
N1 C1 C2 C3 -0.4(6) . .
C1 C2 C3 C4 0.4(5) . .
C1 C2 C3 C6 -179.1(3) . .
C2 C3 C4 C5 0.3(5) . .
C6 C3 C4 C5 179.8(3) . .
C3 C4 C5 N1 -1.0(5) . .
C2 C3 C6 C8 -166.0(3) . .
C4 C3 C6 C8 14.5(5) . .
C2 C3 C6 C7 13.1(5) . .
C4 C3 C6 C7 -166.4(3) . .
C8 C6 C7 C8 -0.4(6) . 5_556
C3 C6 C7 C8 -179.6(3) . 5_556
C7 C6 C8 C7 0.5(6) . 5_556
C3 C6 C8 C7 179.6(3) . 5_556
C2 C1 N1 C5 -0.2(5) . .
C2 C1 N1 Zn1 167.6(3) . .
C4 C5 N1 C1 0.9(5) . .
C4 C5 N1 Zn1 -168.2(3) . .
Zn1 O4 P1 O3 174.3(2) 6 .
Zn1 O4 P1 O1 -61.0(3) 6 .
Zn1 O4 P1 O2 54.9(2) 6 .
Zn1 O3 P1 O4 157.77(17) 7_557 .
Zn1 O3 P1 O1 31.3(2) 7_557 .
Zn1 O3 P1 O2 -82.9(2) 7_557 .
Zn1 O1 P1 O4 -68.70(18) . .
Zn1 O1 P1 O3 54.33(19) . .
Zn1 O1 P1 O2 172.07(14) . .
