Structural Diversity in Coordination Self-Assembled Networks of a Multimodal Ligand Azacalix[4]pyrazine
Jin-Cheng Wu; Liang Zhao; De-Xian Wang; Mei-Xiang Wang; Inorganic Chemistry 51 (2012) 3860–3867; doi:10.1021/ic3000679

data_4328714
_publ_section_title
;
 Structural Diversity in Coordination Self-Assembled Networks of a
 Multimodal Ligand Azacalix[4]pyrazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3860
_journal_page_last               3867
_journal_paper_doi               10.1021/ic3000679
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C80 H80 Ag4 B4 F16 N48 O0.5'
_chemical_formula_weight         2500.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.797(4)
_cell_length_b                   18.883(4)
_cell_length_c                   31.934(6)
_cell_measurement_reflns_used    25323
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3029
_cell_measurement_theta_min      1.2505
_cell_volume                     11334(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1293
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            106059
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.9270
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.651
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         19981
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+200.7487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3131
_refine_ls_wR_factor_ref         0.3324
_reflns_number_gt                16100
_reflns_number_total             19981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000679_si_002_4.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C80 H80 Ag4 B4 F16 N48 O0.50'
_cod_database_code               4328714