Hydrothermal synthesis and structures of Ba3(NbO)2(PO4)4 and Co3(NbO)2(PO4)4(H2O)10
Wang, Xiqu; Liu, Lumei; Jacobson, Allan J.; Journal of Materials Chemistry 10 (2000) 2774–; doi:10.1039/b003845h

data_7203990
_publ_section_title
;
 Hydrothermal synthesis and structures of Ba3(NbO)2(PO4)4 and
 Co3(NbO)2(PO4)4(H2O)10
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2774
_journal_paper_doi               10.1039/b003845h
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'Co3 F0.3 H19.7 Nb2 O27.7 P4'
_chemical_formula_weight         955.3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1259(3)
_cell_length_b                   11.1573(8)
_cell_length_c                   19.1666(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1096.16(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6866
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_description       needle
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0014(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    ignored
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1174
_refine_ls_wR_factor_obs         0.1096
_reflns_number_observed          1959
_reflns_number_total             2480
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003845h.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'H19.7 Co3 F0.3 Nb2 O27.7 P4'
_cod_database_code               7203990