A transmembrane anion transporter selective for nitrate over chloride
Paul V. Santacroce; Oluyomi A. Okunola; Peter Y. Zavalij; Jeffery T. Davis; Chemical Communications  (2006) –; doi:10.1039/b607221f

data_7101320
_publ_section_title
;
A transmembrane anion transporter selective for nitrate over chloride
;
_journal_issue                   30
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b607221f
_journal_year                    2006
_chemical_formula_moiety         'C37 H46 N6 O12'
_chemical_formula_sum            'C37 H46 N6 O12'
_chemical_formula_weight         766.80
_chemical_name_common            C37H46N6O12
_chemical_name_systematic
;
C37H46N6O12
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1120(7)
_cell_length_b                   16.6088(9)
_cell_length_c                   18.4861(10)
_cell_measurement_reflns_used    8627
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.3
_cell_volume                     3817.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.12
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      NFRAMES=606,606,606,50,1206
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0355613
_diffrn_orient_matrix_UB_12      0.0434215
_diffrn_orient_matrix_UB_13      -0.0368524
_diffrn_orient_matrix_UB_21      -0.0659833
_diffrn_orient_matrix_UB_22      -0.0051489
_diffrn_orient_matrix_UB_23      0.0157250
_diffrn_orient_matrix_UB_31      0.0291688
_diffrn_orient_matrix_UB_32      0.0413905
_diffrn_orient_matrix_UB_33      0.0406105
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40133
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        1.09
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    not_measure
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_id                'Davis/PAul PS1-046'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+1.13P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                4576
_reflns_number_total             8657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607221f.txt
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7101320