An organic-inorganic hybrid zinc phosphite framework with room temperature phosphorescence.
Ni, Ai-Yun; Mu, Ying; Pan, Jie; Han, Song-De; Shang, Meng-Meng; Wang, Guo-Ming; Chemical communications (Cambridge, England) 54 (2018) 3712–3714; doi:10.1039/c8cc00724a

data_7121404
_publ_section_title
;
 An organic-inorganic hybrid zinc phosphite framework with room
 temperature phosphorescence.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3712
_journal_page_last               3714
_journal_paper_doi               10.1039/c8cc00724a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C30 H44 N12 O30 P8 Zn8'
_chemical_formula_weight         1823.49
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.2377(9)
_cell_length_b                   15.2377(9)
_cell_length_c                   21.055(2)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7990
_cell_measurement_theta_min      2.5200
_cell_volume                     4233.7(5)
_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 0.909
_diffrn_measurement_device_type  'XtaLAB Mini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.559
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.294
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         13492
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+188.6482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2683
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                10137
_reflns_number_total             13492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00724a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7121404.cif.'
_cod_original_cell_volume        4233.8(6)
_cod_database_code               7121404
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              44304