[(1-Carboxycyclohexyl)(carboxymethyl)ammonio]acetate
Sheng-Dong Zhang; Jian-Xin Li; Quan-Liang Zhang; Wen-Juan Duan; Xi-Guang Du; Acta Crystallographica Section E 63 (2007) o4794–o4794; doi:10.1107/S1600536807057807

data_2216832
_publ_section_title
;
 [(1-Carboxycyclohexyl)(carboxymethyl)ammonio]acetate
;
_journal_coeditor_code           XU2345
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4794
_journal_page_last               o4794
_journal_paper_doi               10.1107/S1600536807057807
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H17 N O6'
_chemical_formula_moiety         'C11 H17 N O6'
_chemical_formula_sum            'C11 H17 N O6'
_chemical_formula_weight         259.26
_chemical_name_systematic
;
[(1-Carboxycyclohexyl)(carboxymethyl)ammonio]acetate
;
_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                   11.752(4)
_cell_length_b                   8.172(5)
_cell_length_c                   23.524(3)
_cell_measurement_reflns_used    12989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.380
_cell_measurement_theta_min      1.73
_cell_volume                     2259.2(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0589
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
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_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2749
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1279
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_reflns_number_total             2749
_reflns_threshold_expression     I>2\s(I)
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