Suprachannels via a Molecular Array of 2D Networks: Solvent Effects, Anion Exchange, and Physicochemical Properties of Silver(I) Complexes BearingN,N′,N″-Tris(2-pyridinylethyl)-1,3,5-benzenetricarboxamide
Kim, Euni; Lee, Haeri; Noh, Tae Hwan; Jung, Ok-Sang; Crystal Growth & Design 14 (2014) 1888–; doi:10.1021/cg500025k

data_4510299
_publ_section_title
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 Suprachannels via a Molecular Array of 2D Networks: Solvent Effects,
 Anion Exchange, and Physicochemical Properties of Silver(I) Complexes
 BearingN,N&#x2032;,N&#x2033;-Tris(2-pyridinylethyl)-1,3,5-benzenetricarboxamide
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_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1888
_journal_paper_doi               10.1021/cg500025k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C62 H72 Ag3 N15 O19'
_chemical_formula_weight         1654.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1583(2)
_cell_length_b                   27.6117(3)
_cell_length_c                   9.64310(10)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.24
_cell_volume                     3758.07(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            61495
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1886P)^2^+1.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                4550
_reflns_number_total             7790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500025k_si_002.cif
_cod_data_source_block           976465
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4510299