Structure of the β form of calcium pyrophosphate tetrahydrate
Balić-Zunić, Tonci; Christoffersen, Margaret R.; Christoffersen, Jørgen; Acta Crystallographica Section B 56 (2000) 953–958; doi:10.1107/S0108768100009447

data_2102200
_publ_section_title
;
 Structure of the \b form of calcium pyrophosphate tetrahydrate
;
_journal_coeditor_code           OS0054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              953
_journal_page_last               958
_journal_paper_doi               10.1107/S0108768100009447
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Ca2 O7 P2,4(H2 O)'
_chemical_formula_sum            'Ca2 H8 O11 P2'
_chemical_formula_weight         326.16
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.542(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.287(6)
_cell_length_b                   7.511(3)
_cell_length_c                   10.775(5)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    298(2)
_cell_volume                     918.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2569
_diffrn_reflns_av_sigmaI/netI    0.2877
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2928
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.98700
_exptl_absorpt_correction_T_min  0.89064
_exptl_absorpt_correction_type   'Gaussian face-indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       {100},{001},{011}
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1751
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                432
_reflns_number_total             959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os0054.cif
_cod_data_source_block           cppt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H8 Ca2 O11 P2'
_cod_database_code               2102200
_cod_database_fobs_code          2102200