Reinvestigation of cadmium diphosphate
Bouchelaghem, Wahiba; Benloucif, Med Rida; Mayoufi, Moussa; Benmoussa, Amar; Schenk, Kurt J.; Acta Crystallographica Section E 62 (2006) i99–i102; doi:10.1107/S1600536806008397

data_2208748
_publ_section_title
;
 Reinvestigation of cadmium diphosphate
;
_journal_coeditor_code           WM6128
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i99
_journal_page_last               i102
_journal_paper_doi               10.1107/S1600536806008397
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cd2 (P2 O7)'
_chemical_formula_structural     'Cd2 (P2 O7)'
_chemical_formula_sum            'Cd2 O7 P2'
_chemical_formula_weight         398.74
_chemical_name_common            'Cadmium diphosphate'
_chemical_name_systematic
;
Cadmium diphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.82(3)
_cell_angle_beta                 115.13(3)
_cell_angle_gamma                82.24(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6075(13)
_cell_length_b                   6.6371(13)
_cell_length_c                   6.7887(14)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      3.09
_cell_volume                     266.75(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1996) and CrystalMaker (Palmer, 2004)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens <i>et al.</i>,  1996)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2251
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.57
_exptl_absorpt_correction_T_max  0.3136
_exptl_absorpt_correction_T_min  0.1621
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.964(2)
_exptl_crystal_density_meas      4.90
_exptl_crystal_density_method    'Calvo & Au (1969)'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.879
_refine_ls_extinction_coef       0.292(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.5407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                1162
_reflns_number_total             1189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6128.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2208748
_cod_database_fobs_code          2208748