Influence of counterions on the supramolecular frameworks of isoquinoline-based silver(i) complexes
Parra-Muñoz, Nicole; Hidalgo, Paulina I.; Ripoll, Gerardo; Belmar, Julio; Pasán, Jorge; Jiménez, Claudio A.; CrystEngComm 22 (2020) 95–104; doi:10.1039/C9CE01411J

data_7234847
_publ_section_title
;
 Influence of counterions on the supramolecular frameworks of
 isoquinoline-based silver(i) complexes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              95
_journal_page_last               104
_journal_paper_doi               10.1039/C9CE01411J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C23 H20 N4 O2 Ag, N O3, H2 O'
_chemical_formula_sum            'C23 H22 Ag N5 O6'
_chemical_formula_weight         572.32
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-17 deposited with the CCDC.    2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                87.931(5)
_cell_angle_beta                 86.794(6)
_cell_angle_gamma                88.681(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3244(6)
_cell_length_b                   8.2198(7)
_cell_length_c                   19.5570(10)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3020
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_cell_volume                     1174.56(15)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7581
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.648
_diffrn_reflns_theta_min         4.532
_exptl_absorpt_coefficient_mu    7.317
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   gaussian
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.6426
_exptl_crystal_size_mid          0.0698
_exptl_crystal_size_min          0.0199
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3533
_reflns_number_total             4340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01411j2.cif
_cod_data_source_block           compound_C3_Ag_NO3_2b
_cod_depositor_comments
;Adding full bibliography for 7234842--7234848.cif.

 Adding full bibliography for 7234842--7234848.cif.
;
_cod_database_code               7234847
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5610