Synthesis, crystal structure and electrical proprieties of new phosphate KCoP3O9
Ben Smida, Y.; Guesmi, A.; Georges, S.; Zid, M.F.; Journal of Solid State Chemistry 221 (2015) 278–284; doi:10.1016/j.jssc.2014.09.026

data_1562157
_publ_section_title
;
 Synthesis, crystal structure and electrical proprieties of new phosphate
 KCoP3O9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               284
_journal_paper_doi               10.1016/j.jssc.2014.09.026
_journal_volume                  221
_journal_year                    2015
_chemical_formula_moiety         'Co O9 P3, K'
_chemical_formula_sum            'Co K O9 P3'
_chemical_formula_weight         334.94
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.6161(7)
_cell_length_b                   6.6161(10)
_cell_length_c                   9.788(3)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      2
_cell_volume                     371.05(13)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Diamond Version 2.0 (Brandenburg, 1998)'
_computing_publication_material  'WinGX publication (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1758
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_T_max  0.4188
_exptl_absorpt_correction_T_min  0.3339
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0141
_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^)+(0.0141P)^2^+0.2818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                296
_reflns_number_total             297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2015-221-278.cif
_cod_data_source_block           you21
_cod_original_cell_volume        371.06(13)
_cod_database_code               1562157