The triclinic form of dipotassium cobalt(II) bis(dihydrogendiphosphate) dihydrate
Lamhamdi, Abdellatif; Essehli, Rachid; El Bali, Brahim; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 67 (2011) i37–i38; doi:10.1107/S1600536811016345

data_2230515
_publ_section_title
;
 The triclinic form of dipotassium cobalt(II)
 bis(dihydrogendiphosphate) dihydrate
;
_journal_coeditor_code           WM2482
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i37
_journal_page_last               i38
_journal_paper_doi               10.1107/S1600536811016345
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K2 Co (H2 P2 O7)2, 2H2 O'
_chemical_formula_structural     'K2 Co (H2P2O7)2 2H2O'
_chemical_formula_sum            'Co H8 K2 O16 P4'
_chemical_formula_weight         525.1
_chemical_name_common
'Dipotassium cobalt(II) bis(dihydrogen-diphosphate) dihydrate'
_chemical_name_systematic
;
dipotassium cobalt(II) bis(dihydrogendiphosphate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.740(14)
_cell_angle_beta                 72.397(17)
_cell_angle_gamma                83.484(14)
_cell_formula_units_Z            1
_cell_length_a                   6.8737(14)
_cell_length_b                   7.3565(11)
_cell_length_c                   7.6141(14)
_cell_measurement_reflns_used    4546
_cell_measurement_temperature    292
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      3.12
_cell_volume                     361.35(12)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      292
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Sapphire 2 CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4546
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED
(Oxford Diffraction, 2004). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.29
_exptl_absorpt_correction_T_max  0.83810
_exptl_absorpt_correction_T_min  0.64815
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on the crystal shape (CrysAlis RED; Oxford Diffraction, 2004)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.4122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_constraints    4
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0441
_refine_ls_shift/su_mean         0.0034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1013
_reflns_number_total             1489
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2482.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Co1 H8 K2 O16 P4'
_cod_database_code               2230515
_cod_database_fobs_code          2230515