#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/34/2003438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003438
loop_
_publ_author_name
'Boudin, S.'
'Grandin, A.'
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
_publ_section_title
;
 CaV₂O(PO₄)₂, Isotypic with the Cd Phase
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              796
_journal_page_last               798
_journal_paper_doi               10.1107/S0108270194011649
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'solid-state synthesis'
_chemical_formula_moiety         'Ca1 P2 O9 V2'
_chemical_formula_sum            'Ca O9 P2 V2'
_chemical_formula_weight         347.9
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.192(1)
_cell_length_b                   6.424(1)
_cell_length_c                   7.317(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     667.1(1)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       bisect
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3133
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   'significant when \ml > 10'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.46
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lamellar
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.039
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.251
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     ?
_refine_ls_goodness_of_fit_obs   0.999
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     79
_refine_ls_number_reflns         914
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         <0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = Fsin(θ/λ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          914
_reflns_number_total             3133
_reflns_observed_criterion       >3\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = Fsin(\q/\l)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = Fsin(\q/\l)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Ca1 P2 O9 V2'
_cod_database_code               2003438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ca .21979(7) .25 .1149(2) .70(1)
V(1) .37954(5) .75 .1489(1) .321(9)
V(2) 0 .5 0 .404(9)
P(1) .18974(8) .75 .1134(2) .46(2)
P(2) .43270(8) .25 .1366(2) .36(2)
O(1) .3662(2) .4378(4) .1278(4) .65(3)
O(2) .2632(3) .75 -.0424(6) .77(6)
O(3) .4929(3) .75 .0081(7) 1.23(6)
O(4) .2514(3) .75 .2875(5) .59(5)
O(5) .4442(2) .75 .3759(5) .59(5)
O(6) -.0186(3) .25 .1750(5) .77(6)
O(7) .1283(2) .5533(4) .1084(4) .79(4)
_cod_duplicate_entry 1001656
