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_7233815
_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            'C20 H14 Ag N2 O2'
_chemical_formula_weight         422.20
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc22j3nd
_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                83.923(7)
_cell_angle_beta                 78.995(7)
_cell_angle_gamma                84.363(6)
_cell_formula_units_Z            2
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_cell_length_b                   9.2785(8)
_cell_length_c                   11.2960(11)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      55.064
_cell_measurement_theta_min      5.060
_cell_volume                     839.05(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.956
_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     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8811
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.844
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   0.798
_exptl_transmission_factor_min   0.737
_refine_diff_density_max         0.585
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0387P)^2^+1.0021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             3701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01155b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233815--7233817.cif.
;
_cod_database_code               7233815
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.805
_shelx_res_checksum              2438