Substituent Effects on the Supramolecular Aggregation of AgI-Pyrazolato Trimers
Yang, Guang; Baran, Peter; Martínez, Angel R.; Raptis, Raphael G.; Crystal Growth & Design 13 (2013) 264–; doi:10.1021/cg301411j

data_4507259
_publ_section_title
;
 Substituent Effects on the Supramolecular Aggregation of AgI-Pyrazolato
 Trimers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              264
_journal_paper_doi               10.1021/cg301411j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C60 H54 Ag6 N12'
_chemical_formula_weight         1590.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                115.984(6)
_cell_angle_beta                 100.687(5)
_cell_angle_gamma                100.292(6)
_cell_formula_units_Z            2
_cell_length_a                   14.082(4)
_cell_length_b                   15.035(4)
_cell_length_c                   16.149(5)
_cell_measurement_temperature    298(2)
_cell_volume                     2886.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12875
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.6288
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.805
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                4158
_reflns_number_total             8271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301411j_si_003.cif
_cod_data_source_block           yg009
_cod_original_cell_volume        2886.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507259