Tuning the net topology of a ternary Ag(i)-1,2,4,5-tetra(4-pyridyl)benzene-carboxylate framework: structures and photoluminescence
Liu, Wei; Chen, Cong-Cong; Mao, Ling-Ling; Wu, Si-Guo; Wang, Long-Fei; Tong, Ming-Liang; CrystEngComm 21 (2019) 6446–; doi:10.1039/C9CE01155B

data_7233816
_publ_section_title
;
 Tuning the net topology of a ternary
 Ag(i)-1,2,4,5-tetra(4-pyridyl)benzene-carboxylate framework: structures
 and photoluminescence
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6446
_journal_paper_doi               10.1039/C9CE01155B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C129 H93 Ag6 N19 O14'
_chemical_formula_weight         2780.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc22j3qg
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                67.675(4)
_cell_angle_beta                 76.215(4)
_cell_angle_gamma                68.734(4)
_cell_formula_units_Z            1
_cell_length_a                   13.8004(6)
_cell_length_b                   17.5129(6)
_cell_length_c                   18.7660(8)
_cell_measurement_reflns_used    16148
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      52.568
_cell_measurement_theta_min      4.605
_cell_volume                     3883.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker AXS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74961
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.181
_exptl_absorpt_coefficient_mu    0.796
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         17432
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+17.2284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11578
_reflns_number_total             17432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01155b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7233815--7233817.cif.'
_cod_database_code               7233816
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              98123
_shelx_fab_checksum              42293