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_2018578
_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          'K0.17 Ca0.42 Co (H2 O)2 B P2 O8 , H2 O'
_chemical_formula_moiety         'B Ca0.42 Co H4 K0.17 O10 P2, H2 O'
_chemical_formula_sum            'B Ca0.42 Co H6 K0.17 O11 P2'
_chemical_formula_weight         336.94
_chemical_name_systematic
;
Potassium calcium diaquacobalt(II) <i>catena</i>-borodiphosphate monohydrate
;
_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_hydrogens   geom
_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                   9.4720(15)
_cell_length_b                   9.4720(15)
_cell_length_c                   15.872(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.53
_cell_measurement_theta_min      11.17
_cell_volume                     1233.2(5)
_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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3480
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.7062
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1005
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.597
_refine_ls_abs_structure_details 'Flack (1983), with 311 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         902
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0254P)^2^+1.9694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                854
_reflns_number_total             902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3086.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1)'
_cod_database_code               2018578
_cod_database_fobs_code          2018578