Zoledronic acid: monoclinic and triclinic polymorphs from powder diffraction data
Chernyshev, Vladimir V.; Shkavrov, Sergey V.; Paseshnichenko, Ksenia A.; Puryaeva, Tamara P.; Velikodny, Yurii A.; Acta Crystallographica Section C 69 (2013) 263–266; doi:10.1107/S0108270113003089

data_2018810
_publ_section_title
;
 Zoledronic acid: monoclinic and triclinic polymorphs from powder
 diffraction data
;
_journal_coeditor_code           BI3053
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              263
_journal_page_last               266
_journal_paper_doi               10.1107/S0108270113003089
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C5 H10 N2 O7 P2'
_chemical_formula_moiety         'C5 H10 N2 O7 P2'
_chemical_formula_sum            'C5 H10 N2 O7 P2'
_chemical_formula_weight         272.09
_chemical_melting_point          503
_chemical_name_common            'Zoledronic acid'
_chemical_name_systematic
;
1-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)-1<i>H</i>-imidazol-3-ium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.954(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8162(12)
_cell_length_b                   10.6307(11)
_cell_length_c                   13.9240(14)
_cell_measurement_reflns_used    615
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      39.99
_cell_measurement_theta_min      5.24
_cell_volume                     1001.5(2)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection       '<i>DataCollector</i> (PANalytical, 2010)'
_computing_data_reduction        '<i>DataCollector</i> (PANalytical, 2010)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
MRIA (Zlokazov & Chernyshev, 1992) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_refinement  'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution
'simulated annealing (Zhukov <i>et al.</i>, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'PANanalytical EMPYREAN'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_pd_block_diffractogram_id       M
_pd_char_colour                  white
_pd_char_particle_morphology     plate
_pd_instr_location
;
A. N. Frumkin Institute of Physical Chemistry and Electrochemistry
Russian Academy of Sciences
Leninsky prospect 31
Moscow 119071
Russian Federation
;
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        79.973
_pd_meas_2theta_range_min        7.009
_pd_meas_number_of_points        4293
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        79.973
_pd_proc_2theta_range_min        7.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the fifth order'
_pd_proc_ls_pref_orient_corr
;
spherical harmonics expansion up to the sixth order
(Ahtee <i>et al.</i>, 1989; J\"arvinen, 1993)
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0331
_pd_proc_ls_prof_wR_expected     0.0300
_pd_proc_ls_prof_wR_factor       0.0480
_pd_proc_wavelength              1.5418
_pd_spec_mounting
;
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.603
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     121
_refine_ls_number_restraints     43
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bi3053.cif
_cod_data_source_block           IM
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018810