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_7233817
_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            'C36 H34 Ag2 N4 O8'
_chemical_formula_weight         866.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc22j3pf
_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                90
_cell_angle_beta                 112.6240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1253(7)
_cell_length_b                   19.3124(10)
_cell_length_c                   10.4700(4)
_cell_measurement_reflns_used    13067
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.83
_cell_measurement_theta_min      5.96
_cell_volume                     3382.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    1.217
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7211
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6198
_reflns_number_total             7211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01155b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7233815--7233817.cif.'
_cod_database_code               7233817
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              10123