Influence of Anions and Solvent Molecules on the Packing and Emission Spectra of Coordination Polymers Based on Silver ions and an Anthracene Derivative
Chen, Jing; Voutier, Noémie; Rajabi, Jamshid; Crochet, Aurelien; Bassani, Dario; Fromm, Katharina; CrystEngComm  (2017) –; doi:10.1039/C7CE00846E

data_7228810
_publ_section_title
;
 Influence of Anions and Solvent Molecules on the Packing and Emission
 Spectra of Coordination Polymers Based on Silver ions and an Anthracene
 Derivative
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00846E
_journal_year                    2017
_chemical_formula_moiety         'C28 H20 Ag N2 O4, C F3 O3 S'
_chemical_formula_sum            'C29 H20 Ag F3 N2 O7 S'
_chemical_formula_weight         705.40
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-11 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.584(16)
_cell_angle_beta                 99.288(16)
_cell_angle_gamma                98.638(17)
_cell_formula_units_Z            2
_cell_length_a                   8.2703(17)
_cell_length_b                   12.916(3)
_cell_length_c                   13.267(3)
_cell_measurement_reflns_used    11364
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.58
_cell_volume                     1360.7(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32(Stoe & Cie, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1894
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17323
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.6410
_exptl_absorpt_correction_T_min  0.3436
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Stoe & Cie (2002). X-SHAPE. Stoe & Cie, Darmstadt, Germany
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method 'DCM, MeOH'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+2.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2560
_reflns_number_total             4893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00846e2.cif
_cod_data_source_block           AgTriflatediNicoAnthra
_cod_database_code               7228810
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              62621