Generation of a solid Brønsted acid site in a chiral framework.
Ingleson, Michael J; Barrio, Jorge Perez; Bacsa, John; Dickinson, Calum; Park, Hyunsoo; Rosseinsky, Matthew J; Chemical communications (Cambridge, England)  (2008) 1287–1289; doi:10.1039/b718443c

data_7102966
_publ_section_title
;
 Generation of a solid Br\/onsted acid site in a chiral framework.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1287
_journal_page_last               1289
_journal_paper_doi               10.1039/b718443c
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety
;
(Cu 2+)2, (C12 H10 N2), (C4 H5 N O4 2-)2
;
_chemical_formula_sum            'C18 H18 Cu2 N4 O8'
_chemical_formula_weight         545.45
_chemical_name_common            CuASPbipy
_chemical_name_systematic        ?
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-09-27 # Formatted by J.Bacsa
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.424(6)
_cell_length_b                   6.897(2)
_cell_length_c                   7.800(2)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.6
_cell_volume                     1152.5(6)
_computing_cell_refinement       'SAINT v6.45a (Bruker, 2005)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v6.45a (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method       '\w scans with a narrow frame width'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5499
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         1229
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7642
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pincoid
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                1706
_reflns_number_total             2108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718443c.txt
_cod_data_source_block           Cuaspfi
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7102966