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_4328712
_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            'C24.5 H26.5 Ag1.5 F4.5 N13.5 O5.5 S1.5'
_chemical_formula_weight         893.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.535(6)
_cell_length_b                   14.067(3)
_cell_length_c                   18.359(4)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     6555(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26388
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     732
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0790
_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^)+(0.0479P)^2^+87.6116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                6689
_reflns_number_total             7384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000679_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6555(2)
_cod_original_formula_sum
'C24.50 H26.50 Ag1.50 F4.50 N13.50 O5.50 S1.50'
_cod_database_code               4328712