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_7228811
_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, N O3'
_chemical_formula_sum            'C28 H20 Ag N3 O7'
_chemical_formula_weight         618.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 112.955(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.985(2)
_cell_length_b                   5.4535(2)
_cell_length_c                   14.4690(9)
_cell_measurement_reflns_used    22896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      1.53
_cell_volume                     2396.6(2)
_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      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32569
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.343
_diffrn_reflns_theta_min         2.682
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.8883
_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    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.259
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0892P)^2^+17.0462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2714
_reflns_number_total             3213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00846e2.cif
_cod_data_source_block           5_CCDC1413540
_cod_database_code               7228811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              2787