Calcium acamprosate: a triclinic polymorph
Maccaroni, Elisabetta; Panzeri, Walter; Malpezzi, Luciana; Acta Crystallographica Section E 67 (2011) m1736–m1737; doi:10.1107/S1600536811046940

data_2233046
_publ_section_title
;
 Calcium acamprosate: a triclinic polymorph
;
_journal_coeditor_code           ZL2412
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1736
_journal_page_last               m1737
_journal_paper_doi               10.1107/S1600536811046940
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ca (C5 H10 N O4 S)2]'
_chemical_formula_moiety         'C10 H20 Ca1 N2 O8 S2'
_chemical_formula_sum            'C10 H20 Ca N2 O8 S2'
_chemical_formula_weight         400.48
_chemical_name_common            'calcium acamprosate  form B'
_chemical_name_systematic
;
poly[bis(\m~3~-4-acetamidopropanesulfonato)calcium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.1590(10)
_cell_angle_beta                 84.305(2)
_cell_angle_gamma                89.329(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5372(4)
_cell_length_b                   8.1487(6)
_cell_length_c                   9.7578(7)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.33
_cell_volume                     409.31(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL/NT (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22542
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.8273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                7647
_reflns_number_total             8721
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2412.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C10 H20 Ca1 N2 O8 S2'
_cod_database_code               2233046
_cod_database_fobs_code          2233046