KCo(H~2~O)~2~BP~2~O~8~·0.48H~2~O and K~0.17~Ca~0.42~Co(H~2~O)~2~BP~2~O~8~·H~2~O: two cobalt borophosphates with helical ribbons and disordered (K,Ca)/H~2~O schemes
Guesmi, Abderrahmen; Driss, Ahmed; Acta Crystallographica Section C 68 (2012) i55–i59; doi:10.1107/S0108270112030284

data_2018577
_publ_section_title
;
 KCo(H~2~O)~2~BP~2~O~8~&#x00B7;0.48H~2~O and
 K~0.17~Ca~0.42~Co(H~2~O)~2~BP~2~O~8~&#x00B7;H~2~O: two cobalt
 borophosphates with helical ribbons and disordered (K,Ca)/H~2~O schemes
;
_journal_coeditor_code           LG3086
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i55
_journal_page_last               i59
_journal_paper_doi               10.1107/S0108270112030284
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K Co (H2 O)2 B P2 O8 , 0.48H2 O'
_chemical_formula_moiety         'B Co H4 K O10 P2, 0.48(H2 O)'
_chemical_formula_sum            'B Co H4.96 K O10.48 P2'
_chemical_formula_weight         343.46
_chemical_name_systematic
;
Potassium diaquacobalt(II) <i>catena</i>-borodiphosphate 0.48-hydrate
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.5231(14)
_cell_length_b                   9.5231(14)
_cell_length_c                   15.633(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      11.44
_cell_volume                     1227.8(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1995)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1995)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5187
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.5811
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1019
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.421
_refine_ls_abs_structure_details 'Flack (1983), with 309 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+9.9801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                891
_reflns_number_total             895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1)'
_cod_database_code               2018577
_cod_database_fobs_code          2018577