Nanoporous Amino Acid Derived Material Formed via In-Situ Dimerization of Aspartic Acid
Gould, Jamie A.; Bacsa, John; Park, Hyunsoo; Claridge, John B.; Fogg, Andrew M.; Ramanathan, Vaidhyanathan; Warren, John E.; Rosseinsky, Matthew J.; Crystal Growth & Design 10 (2010) 2977–; doi:10.1021/cg100011a

data_4501486
_publ_section_title
;
 Nanoporous Amino Acid Derived Material Formed via In-Situ Dimerization of
 Aspartic Acid
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2977
_journal_paper_doi               10.1021/cg100011a
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(Zn 2+)2,  (C10 H10 N2), (C8 H7 N O8 2-) 
;
_chemical_formula_sum            'C18 H15 N3 O8 Zn2'
_chemical_formula_weight         532.07
_chemical_name_common            Zn2IDSbipy
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-01-27 # Formatted by J.Bacsa

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0245(4)
_cell_length_b                   10.8912(4)
_cell_length_c                   20.7145(8)
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.747
_cell_measurement_theta_min      0.992
_cell_volume                     2261.58(15)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6710
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18672
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.689
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     629
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1544P)^2^+5.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2832
_reflns_number_gt                4321
_reflns_number_total             4880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100011a_si_002.cif
_cod_data_source_block           Zn2IDSbipy
_cod_original_cell_volume        2261.59(15)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4501486