Two unprecedented porous anionic frameworks: organoammonium templating effects and structural diversification
Hao, Xiang-Rong; Wang, Xin-Long; Su, Zhong-Min; Shao, Kui-Zhan; Zhao, Ya-Hui; Lan, Ya-Qian; Fu, Yao-Mei; Dalton Transactions  (2009) 8562–8566; doi:10.1039/b906728k

data_7002481
_publ_section_title
;
 Two unprecedented porous anionic frameworks: organoammonium templating
 effects and structural diversification
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8562
_journal_page_last               8566
_journal_paper_doi               10.1039/b906728k
_journal_year                    2009
_chemical_formula_moiety         '(C42 H24 Cd2 O12), 2(C2 H8 N), 4(C4 H9 N O)'
_chemical_formula_sum            'C62 H76 Cd2 N6 O16'
_chemical_formula_weight         1386.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      24
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.207(5)
_cell_length_b                   27.618(5)
_cell_length_c                   28.692(5)
_cell_measurement_reflns_used    680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      3.68
_cell_volume                     6503(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20108
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
Attempts to refine peaks of residual electron density as guest

atoms were unsuccessful. The data were corrected for disordered

electron density through use of the SQUEEZE procedure (Sluis, P. van der;

Spek, A. L. Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON

(Spek, A.L. Acta Crystallogr. 1990, A46, C34. PLATON - a multipurpose

crystallographic tool. Utrecht University, Utrecht, The Netherlands).

A total solvent-accessible void volume of 3396.0 A^3^ with a total

electron count of 1189 (consistent with four molecules of
solvent dma plus two counter-cations per formula) was
found in the unit cell.
;
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                6906
_reflns_number_total             7787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906728k.txt
_cod_data_source_block           BPDC-Cd
_cod_original_sg_symbol_H-M      I212121
_cod_database_code               7002481