#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001497
loop_
_publ_author_name
'Kawahara, A.'
'Kageyama, T.'
'Watanabe, I.'
'Yamakawa, J.'
_publ_section_title
;
 Structure du monophosphate synth\'etique de cuivre et de sodium
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1275
_journal_page_last               1277
_journal_paper_doi               10.1107/S0108270193000460
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cu Na O4 P'
_chemical_formula_weight         181.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.250(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.9439(9)
_cell_length_b                   8.8510(10)
_cell_length_c                   5.0143(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      55
_cell_measurement_theta_min      54
_cell_volume                     305.72(7)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            831
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Vert bleu\^atre'
_exptl_crystal_density_diffrn    3.96
_exptl_crystal_description       Prismatique
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   2.62
_refine_ls_number_parameters     67
_refine_ls_number_reflns         700
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          700
_reflns_number_total             831
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            du1029.cif
_cod_data_source_block           du1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        305.73(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Cu1 Na1 O4 P1'
_cod_database_code               2001497
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .0 .0 .0 .009000
Cu(2) .50000 .0 .0 .010000
Na .6984(4) .3584(3) .0426(6) .0190(10)
P .2023(2) .3226(2) .0483(3) .0090(10)
O(1) .0373(6) .3658(5) .1989(9) .009(2)
O(2) .2190(7) .1474(5) .0557(9) .010(2)
O(3) .3951(6) .3909(5) .1863(9) .010(2)
O(4) .6832(6) .1215(5) .2551(9) .011(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) P O(2) . . . 107.6(3) yes
O(1) P O(3) . . . 110.3(3) yes
O(1) P O(4) . . 9 114.8(2) yes
O(2) P O(3) . . . 108.7(2) yes
O(2) P O(4) . . 9 109.9(3) yes
O(3) P O(4) . . 9 105.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(2) . 7 1.996(5) yes
Cu(1) O(2) . 7 1.996(5) yes
Cu(1) O(3) . 8 1.910(4) yes
Cu(1) O(3) . 9 1.910(4) yes
Cu(1) O(4) . 2 2.888(5) yes
Cu(1) O(4) . 10 2.888(5) yes
Cu(2) O(1) . 3 1.964(5) yes
Cu(2) O(1) . 8 1.964(5) yes
Cu(2) O(2) . 2 2.393(5) yes
Cu(2) O(2) . 2 2.393(5) yes
Cu(2) O(4) . 2 2.000(4) yes
Cu(2) O(4) . 2 2.000(4) yes
Na O(1) . 11 2.386(5) yes
Na O(1) . 3 2.770(5) yes
Na O(2) . 3 2.464(6) yes
Na O(2) . 4 2.559(5) yes
Na O(3) . . 2.328(5) yes
Na O(3) . 5 2.545(5) yes
Na O(4) . . 2.360(5) yes
Na O(4) . 6 2.630(5) yes
P O(1) . . 1.499(5) yes
P O(2) . . 1.555(5) yes
P O(3) . . 1.550(4) yes
P O(4) . 9 1.541(5) yes
