Ionothermal Synthesis, Crystal Structure, and Magnetic Study of Co2PO4OH Isostructural with Caminite.
Wang, Guangmei; Valldor, Martin; Spielberg, Eike T.; Mudring, Anja-Verena; Inorganic chemistry 53 (2014) 3072–3077; doi:10.1021/ic4029904

data_4337659
_publ_section_title
;
 Ionothermal Synthesis, Crystal Structure, and Magnetic Study of Co2PO4OH
 Isostructural with Caminite.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3072
_journal_page_last               3077
_journal_paper_doi               10.1021/ic4029904
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Co8 H4 O20 P4'
_chemical_formula_weight         919.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.2713(7)
_cell_length_b                   5.2713(7)
_cell_length_c                   12.907(3)
_cell_measurement_temperature    293(2)
_cell_volume                     358.64(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1535
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    9.584
_exptl_crystal_density_diffrn    4.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_refine_diff_density_max         2.700
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         130
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1990P)^2^+2.3368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                120
_reflns_number_total             130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029904_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      I41/AMD
_cod_database_code               4337659