Silver(i) coordination polymers of trans-5-styrylpyrimidine – from structural diversity to solid-state reactivity under sunlight
Baig, K. Mohamed Yusuf; Kole, Goutam Kumar; CrystEngComm 25 (2023) 6204–6214; doi:10.1039/D3CE00756A

data_7247618
_publ_section_title
;
 Silver(i) coordination polymers of trans-5-styrylpyrimidine -- from
 structural diversity to solid-state reactivity under sunlight
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6204
_journal_page_last               6214
_journal_paper_doi               10.1039/D3CE00756A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C12 H12 Ag B F4 N2 O'
_chemical_formula_weight         394.92
_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
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.150(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7806(15)
_cell_length_b                   18.880(5)
_cell_length_c                   9.480(3)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.42
_cell_volume                     1384.6(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.157
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0467P)^2^+1.7068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2493
_reflns_number_total             2835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00756a2.cif
_cod_data_source_block           YB84K_0m_a
_cod_depositor_comments
'Adding full bibliography for 7247616--7247621.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247618
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              43643