Crystal structure of KNaCuP~2~O~7~, a new member of the diphosphate family
Fitouri, Ines; Boughzala, Habib; Acta Crystallographica Section E 74 (2018) 109–112; doi:10.1107/S2056989018000130

data_2242312
_publ_section_title
;
 Crystal structure of KNaCuP~2~O~7~, a new member of the diphosphate
 family
;
_journal_coeditor_code           WM5429
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              109
_journal_page_last               112
_journal_paper_doi               10.1107/S2056989018000130
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'K Na Cu P2 O7'
_chemical_formula_moiety         'Cu K Na O7 P2'
_chemical_formula_sum            'Cu K Na O7 P2'
_chemical_formula_weight         299.57
_chemical_name_systematic        'Potassium sodium copper(II) diphosphate(V)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.176(3)
_cell_length_b                   13.972(5)
_cell_length_c                   9.067(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     655.5(5)
_computing_cell_refinement
;
CAD-4 Express (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 Express (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3300
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.962
_diffrn_reflns_theta_min         2.678
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.416
_refine_ls_extinction_coef       0.0120(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.7316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                1291
_reflns_number_total             1425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5429sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        655.6(5)
_cod_database_code               2242312
_shelx_hkl_checksum              19352
_shelx_res_checksum              26722
_cod_database_fobs_code 2242312