Coordinate bond- and hydrogen bond-assisted electron transfer strategy towards the generation of photochromic metal phosphites.
Liu, Ai-Ju; Han, Yue; Xu, Fei; Han, Song-De; Pan, Jie; Wang, Guo-Ming; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14598–14604; doi:10.1039/d0dt03010d

data_7705567
_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/[\s^2^(Fo^2^)+(0.0300P)^2^+0.8154P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              47621
_shelx_fab_checksum              93521