Inorganic‒organic hybrid zinc phosphites with fluorescence/phosphorescence dual emission performances
Ni, Ai-Yun; Mu, Ying; Pan, Jie; Han, Song-De; Li, Jin-Hua; Wang, Guo-Ming; Journal of Materials Chemistry C 6 (2018) 10411–; doi:10.1039/C8TC03583K

data_7237482
_publ_section_title
;
 Inorganic--organic hybrid zinc phosphites with
 fluorescence/phosphorescence dual emission performances
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10411
_journal_paper_doi               10.1039/C8TC03583K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C33 H47 N13 O24 P6 Zn6'
_chemical_formula_weight         1587.87
_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
;
2018-06-27 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.089(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1876(8)
_cell_length_b                   26.5744(19)
_cell_length_c                   20.1478(16)
_cell_measurement_reflns_used    2810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0390
_cell_measurement_theta_min      2.5610
_cell_volume                     5451.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    '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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.512
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         9592
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0546
_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/[\s^2^(Fo^2^)+(0.0665P)^2^+1.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6506
_reflns_number_total             9592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03583k2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237482
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              11647
_shelx_hkl_checksum              1203