Carboxylic acid-derived oxacalix[2]arene[2]pyrazine self-assembles into unprecedented diamondoid networks
Li, Xiao-Yan; Yu, Ke-Ying; Zhao, Xiao-Li; Ma, Ming-Liang; Guo, Fang; Mi, Xian-Qiang; Jiang, Biao; Wen, Ke; CrystEngComm 14 (2012) 7869–; doi:10.1039/c2ce25315a

data_7208646
_publ_section_title
;
 Carboxylic acid-derived oxacalix[2]arene[2]pyrazine self-assembles into
 unprecedented diamondoid networks
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7869
_journal_paper_doi               10.1039/c2ce25315a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C22 H12 N4 O8, 3(C5 H5 N)'
_chemical_formula_sum            'C37 H27 N7 O8'
_chemical_formula_weight         697.66
_chemical_name_systematic
;
?
;
_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                108.7840(10)
_cell_angle_beta                 93.2870(10)
_cell_angle_gamma                91.0040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5968(4)
_cell_length_b                   12.7228(5)
_cell_length_c                   13.1435(5)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.52
_cell_volume                     1673.67(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19459
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+1.0414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4428
_reflns_number_total             5852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25315a.txt
_cod_data_source_block           z4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208646