Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD) involved in inflammatory reactions and osteoarthritis
Gras, Pierre; Rey, Christian; André, Gilles; Charvillat, Cédric; Sarda, Stéphanie; Combes, Christèle; Acta Crystallographica Section B 72 (2016) 96–101; doi:10.1107/S2052520615021563

data_2107463
_publ_section_title
;
 Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD)
 involved in inflammatory reactions and osteoarthritis
;
_journal_coeditor_code           RA5009
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              96
_journal_page_last               101
_journal_paper_doi               10.1107/S2052520615021563
_journal_volume                  72
_journal_year                    2016
_chemical_formula_analytical     'Ca2 H4 O9 P2'
_chemical_formula_moiety         'O7 P2, 2(H2 O), 2(Ca)'
_chemical_formula_structural     'Ca2 H4 O9 P2'
_chemical_formula_sum            'Ca2 H4 O9 P2'
_chemical_formula_weight         290.13
_chemical_name_common            'Calcium Pyrophosphate Dihydrate'
_chemical_name_systematic        ' Calcium Pyrophosphate Dihydrate'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.949(11)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.5840(14)
_cell_length_b                   9.2184(10)
_cell_length_c                   6.7372(7)
_cell_measurement_temperature    291
_cell_volume                     755.09(15)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  PLATON
_computing_structure_refinement  FULLPROF
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      291
_diffrn_detector_type            'BF3 counter cells'
_diffrn_measurement_device_type  'linear multidetector'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.42300
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'PYRRHIAS diffractometer Orphee reactor'
_exptl_crystal_density_diffrn    2.552
_pd_char_colour                  white
_pd_char_particle_morphology     needles
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        86.90000
_pd_meas_2theta_range_min        7.00000
_pd_meas_number_of_points        800
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        86.9186
_pd_proc_2theta_range_min        7.0186
_pd_proc_ls_background_function  interpolated
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.4165
_pd_proc_ls_prof_wR_expected     0.8912
_pd_proc_ls_prof_wR_factor       1.9640
_pd_proc_wavelength              2.423000
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              50
_pd_spec_size_equat              8
_refine_ls_goodness_of_fit_all   2.2038
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     104
_refine_ls_number_reflns         199
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.9030
_cod_data_source_file            ra5009sup1.cif
_cod_data_source_block           neutrondiffraction
_cod_depositor_comments
;Adding full bibliography for 2107462--2107463.cif.

 Adding full bibliography for 2107462--2107463.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2107463
_pd_proc_ls_prof_cr_factor       18.2898
_pd_proc_ls_prof_cwr_factor      14.3444
_pd_proc_ls_prof_cwr_expected    6.5090
_pd_proc_ls_prof_chi2            4.8567
_pd_proc_ls_prof_echi2           5.1175