A Three-Dimensional (42.84)-lvt Topology and a Two-Dimensional Brick-Wall Network: Two Pillared Supramolecular Isomers Exploring the Use ofl-Cysteic Acid to Engineer Porous Frameworks
Huang, Fu-Ping; Li, Hai-Ye; Tian, Jin-Lei; Gu, Wen; Jiang, Yi-Min; Yan, Shi-Ping; Liao, Dai-Zheng; Crystal Growth & Design 9 (2009) 3191–; doi:10.1021/cg801243a

data_4509328
_publ_section_title
;
 A Three-Dimensional (42.84)-lvt Topology and a Two-Dimensional Brick-Wall
 Network: Two Pillared Supramolecular Isomers Exploring the Use
 ofl-Cysteic Acid to Engineer Porous Frameworks
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3191
_journal_paper_doi               10.1021/cg801243a
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C26 H36 Co2 N6 O15 S2'
_chemical_formula_weight         854.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.244(3)
_cell_length_b                   18.468(3)
_cell_length_c                   19.444(3)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_volume                     6910.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50689
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6433
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0926P)^2^+6.8992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                2885
_reflns_number_total             6433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801243asup2.cif
_cod_data_source_block           b
_cod_original_cell_volume        6910.5(19)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4509328