Head-to-head dimers in the zwitterion of 1-hydroxy-3-(pyrrolidin-1-yl)propylidene-1,1-bisphosphonic acid (EB 1053)
Fernández, Daniel; Vega, Daniel; Acta Crystallographica Section C 59 (2003) o228–o230; doi:10.1107/S0108270103006085

data_2013326
_publ_section_title
;
 Head-to-head dimers in the zwitterion of
 1-hydroxy-3-(pyrrolidin-1-yl)propylidene-1,1-bisphosphonic acid (EB
 1053)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o228
_journal_page_last               o230
_journal_paper_doi               10.1107/S0108270103006085
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C7 H17 N O7 P2'
_chemical_formula_moiety         'C7 H17 N O7 P2'
_chemical_formula_sum            'C7 H17 N O7 P2'
_chemical_formula_weight         289.16
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.439(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9208(16)
_cell_length_b                   10.7754(19)
_cell_length_c                   11.4933(17)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     1178.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software version 4.3.0
 (Molecular Structure Corporation, 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1991)'
_computing_publication_material
;
        CSD (Allen, 2002), PARST (Nardelli, 1995)
and
        WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-6S diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8063
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+0.191P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2436
_reflns_number_total             2992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1602.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013326
_cod_database_fobs_code          2013326