Assembly of Ag(i) coordination polymers from a tripyridyl-ester ligand: effects of counter anion, ligand conformation and π‒π interaction on non-interpenetrating 2D →3D dimension increase
Xiong, Ying; Yang, Rui; Chen, Sha; Jiang, Ji-Jun; Su, Cheng-Yong; CrystEngComm 15 (2013) 9751–; doi:10.1039/c3ce41071d

data_7238840
_publ_section_title
;
 Assembly of Ag(i) coordination polymers from a tripyridyl-ester ligand:
 effects of counter anion, ligand conformation and \p--\p interaction on
 non-interpenetrating 2D \\rightarrow 3D dimension increase
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9751
_journal_paper_doi               10.1039/c3ce41071d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C28 H22 Ag Cl3 F3 N3 O10 S2'
_chemical_formula_weight         895.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.079(2)
_cell_angle_beta                 93.681(2)
_cell_angle_gamma                92.701(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8496(15)
_cell_length_b                   12.2389(17)
_cell_length_c                   13.0651(18)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.004
_cell_measurement_theta_min      4.439
_cell_volume                     1728.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Germini S Ultra'
_diffrn_measurement_method       '\w scan and \p scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14669
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     609
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1353P)^2^+9.0821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                5245
_reflns_number_total             7559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41071d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7238840