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_2107462
_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                 104.9916(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.60842(4)
_cell_length_b                   9.24278(4)
_cell_length_c                   6.74885(2)
_cell_measurement_temperature    291
_cell_volume                     759.721(5)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  PLATON
_computing_structure_refinement  FULLPROF
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      291
_diffrn_detector                 Scintillators
_diffrn_detector_type            'Scintillators YAP, CeBr 3 Scionix'
_diffrn_measurement_device_type  '2-circle diffractometer'
_diffrn_radiation_monochromator  'Si(111) crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.724420
_diffrn_source                   'Cristal beamline, Soleil Synchrotron'
_exptl_absorpt_coefficient_mu    2.363
_exptl_crystal_density_diffrn    2.537
_pd_char_colour                  white
_pd_char_particle_morphology     needles
_pd_meas_2theta_range_inc        0.004000
_pd_meas_2theta_range_max        49.99200
_pd_meas_2theta_range_min        0.01600
_pd_meas_number_of_points        12495
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.004000
_pd_proc_2theta_range_max        49.9963
_pd_proc_2theta_range_min        0.0203
_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        4.1483
_pd_proc_ls_prof_wR_expected     2.0791
_pd_proc_ls_prof_wR_factor       5.3439
_pd_proc_wavelength              0.724420
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              25
_pd_spec_size_equat              7
_refine_ls_goodness_of_fit_all   2.5703
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.0528
_cod_data_source_file            ra5009sup1.cif
_cod_data_source_block           XRD
_cod_depositor_comments
;Adding full bibliography for 2107462--2107463.cif.

 Adding full bibliography for 2107462--2107463.cif.

 Adding Fobs data.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2107462
_pd_proc_ls_prof_cr_factor       11.3172
_pd_proc_ls_prof_cwr_factor      11.0909
_pd_proc_ls_prof_cwr_expected    4.3150
_pd_proc_ls_prof_chi2            6.6065
_pd_proc_ls_prof_echi2           6.8327
_cod_database_fobs_code 2107462