#------------------------------------------------------------------------------
#$Date: 2020-11-06 12:57:30 +0100 (vie 06 de nov de 2020) $
#$Revision: 258789 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705567.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_7705567
loop_
_publ_author_name
'Liu, Ai-Ju'
'Han, Yue'
'Xu, Fei'
'Han, Song-De'
'Pan, Jie'
'Wang, Guo-Ming'
_publ_section_title
;
 Coordinate bond- and hydrogen bond-assisted electron transfer strategy
 towards the generation of photochromic metal phosphites.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14598
_journal_page_last               14604
_journal_paper_doi               10.1039/d0dt03010d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C9.5 H10.5 N1.5 O3.5 P Zn'
_chemical_formula_weight         298.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.382(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6484(10)
_cell_length_b                   5.2515(5)
_cell_length_c                   22.483(2)
_cell_measurement_reflns_used    1314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3040
_cell_measurement_theta_min      3.6280
_cell_volume                     1132.12(19)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.272
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1518
_reflns_number_total             1993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03010d2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7705567--7705568.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9.50 H10.50 N1.50 O3.50 P Zn'
_cod_database_code               7705567
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.07376(4) 0.95755(8) 0.24021(2) 0.04100(16) Uani 1 1 d . . . . .
P1 P 1.13320(10) 0.45901(17) 0.31256(4) 0.0379(2) Uani 1 1 d D . . . .
O1 O 1.0865(3) 0.7312(4) 0.30765(11) 0.0519(7) Uani 1 1 d D . . . .
O2 O 1.2876(3) 0.4217(5) 0.31396(11) 0.0548(7) Uani 1 1 d D . . . .
O3 O 1.0494(3) 0.2973(4) 0.26647(12) 0.0574(8) Uani 1 1 d D . . . .
N1 N 0.8965(3) 0.8688(6) 0.18567(14) 0.0481(8) Uani 1 1 d . . . . .
C1 C 0.8183(4) 0.6696(9) 0.19287(17) 0.0551(11) Uani 1 1 d . . . . .
H1 H 0.833661 0.579982 0.228675 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7153(4) 0.5860(8) 0.15051(16) 0.0527(11) Uani 1 1 d . . . . .
H2 H 0.661185 0.446667 0.158866 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6906(4) 0.7039(7) 0.09629(16) 0.0427(9) Uani 1 1 d . . . . .
C4 C 0.7625(6) 0.9245(9) 0.0912(2) 0.0877(18) Uani 1 1 d . . . . .
H4 H 0.742817 1.025572 0.057371 0.105 Uiso 1 1 calc R U . . .
C5 C 0.8639(6) 0.9995(9) 0.1357(2) 0.0906(19) Uani 1 1 d . . . . .
H5 H 0.911968 1.149809 0.130399 0.109 Uiso 1 1 calc R U . . .
C6 C 0.5899(4) 0.6038(7) 0.04716(15) 0.0416(9) Uani 1 1 d . . . . .
C7 C 0.4898(5) 0.4317(9) 0.05775(17) 0.0696(14) Uani 1 1 d . . . . .
H7 H 0.480916 0.382267 0.096873 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5984(5) 0.6701(9) -0.01162(18) 0.0707(15) Uani 1 1 d . . . . .
H8 H 0.665623 0.786999 -0.020320 0.085 Uiso 1 1 calc R U . . .
H1A H 1.1001(10) 0.3764(19) 0.3659(4) 0.059(11) 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'
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
_geom_angle_publ_flag
O3 Zn1 O2 114.13(13) 1_565 2_755 ?
O3 Zn1 O1 109.57(11) 1_565 . ?
O2 Zn1 O1 116.95(11) 2_755 . ?
O3 Zn1 N1 106.02(12) 1_565 . ?
O2 Zn1 N1 101.12(12) 2_755 . ?
O1 Zn1 N1 107.96(13) . . ?
O1 P1 O2 114.58(16) . . ?
O1 P1 O3 110.70(15) . . ?
O2 P1 O3 113.41(16) . . ?
O1 P1 H1A 105.9(4) . . ?
O2 P1 H1A 105.8(4) . . ?
O3 P1 H1A 105.6(4) . . ?
P1 O1 Zn1 129.86(15) . . ?
P1 O2 Zn1 137.39(17) . 2_745 ?
P1 O3 Zn1 131.90(17) . 1_545 ?
C1 N1 C5 115.7(4) . . ?
C1 N1 Zn1 124.2(3) . . ?
C5 N1 Zn1 119.6(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 114.9(4) . . ?
C2 C3 C6 122.6(3) . . ?
C4 C3 C6 122.5(4) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C8 117.0(3) . . ?
C7 C6 C3 121.5(3) . . ?
C8 C6 C3 121.4(3) . . ?
C6 C7 C8 121.1(4) . 3_665 ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 3_665 . ?
C7 C8 C6 121.9(4) 3_665 . ?
C7 C8 H8 119.1 3_665 . ?
C6 C8 H8 119.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.902(2) 1_565 ?
Zn1 O2 1.915(3) 2_755 ?
Zn1 O1 1.920(2) . ?
Zn1 N1 2.045(3) . ?
P1 O1 1.499(3) . ?
P1 O2 1.500(3) . ?
P1 O3 1.504(3) . ?
P1 H1A 1.347(10) . ?
N1 C1 1.310(5) . ?
N1 C5 1.324(5) . ?
C1 C2 1.370(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(6) . ?
C3 C6 1.484(5) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.363(5) . ?
C6 C8 1.378(5) . ?
C7 C8 1.374(5) 3_665 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Zn1 74.0(3) . . . . ?
O3 P1 O1 Zn1 -55.8(3) . . . . ?
O1 P1 O2 Zn1 -68.9(3) . . . 2_745 ?
O3 P1 O2 Zn1 59.5(3) . . . 2_745 ?
O1 P1 O3 Zn1 168.4(2) . . . 1_545 ?
O2 P1 O3 Zn1 38.0(3) . . . 1_545 ?
C5 N1 C1 C2 4.5(7) . . . . ?
Zn1 N1 C1 C2 -167.6(3) . . . . ?
N1 C1 C2 C3 2.2(7) . . . . ?
C1 C2 C3 C4 -8.1(6) . . . . ?
C1 C2 C3 C6 173.7(4) . . . . ?
C2 C3 C4 C5 7.6(8) . . . . ?
C6 C3 C4 C5 -174.2(5) . . . . ?
C1 N1 C5 C4 -5.1(8) . . . . ?
Zn1 N1 C5 C4 167.5(5) . . . . ?
C3 C4 C5 N1 -1.1(10) . . . . ?
C2 C3 C6 C7 18.1(6) . . . . ?
C4 C3 C6 C7 -159.9(5) . . . . ?
C2 C3 C6 C8 -158.3(4) . . . . ?
C4 C3 C6 C8 23.7(7) . . . . ?
C8 C6 C7 C8 0.0(8) . . . 3_665 ?
C3 C6 C7 C8 -176.5(4) . . . 3_665 ?
C7 C6 C8 C7 0.0(8) . . . 3_665 ?
C3 C6 C8 C7 176.6(4) . . . 3_665 ?
