Structure du monophosphate synthétique de cuivre et de sodium
Kawahara, A.; Kageyama, T.; Watanabe, I.; Yamakawa, J.; Acta Crystallographica Section C 49 (1993) 1275–1277; doi:10.1107/S0108270193000460

data_2001497
_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