Crystal structure and physical properties of shchurovskyite-related K<sub>2</sub>CaCu<sub>6</sub>O<sub>2</sub>(PO<sub>4</sub>)<sub>4</sub>.
Kiriukhina, G. V.; Yakubovich, O. V.; Shvanskaya, L. V.; Vasiliev, A. N.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4951–4960; doi:10.1039/d6dt00109b

data_7720346
_publ_section_title
;
 Crystal structure and physical properties of shchurovskyite-related
 K<sub>2</sub>CaCu<sub>6</sub>O<sub>2</sub>(PO<sub>4</sub>)<sub>4</sub>.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4951
_journal_page_last               4960
_journal_paper_doi               10.1039/d6dt00109b
_journal_volume                  55
_journal_year                    2026
_chemical_compound_source        'analogue of fumarolic shchurovskyite'
_chemical_formula_sum            'Ca0.87 Cu6.13 K2 O18 P4'
_chemical_formula_weight         914.45
_chemical_name_common            'potassium calcium copper oxyphosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-26 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.605(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3527(3)
_cell_length_b                   5.6597(2)
_cell_length_c                   16.8327(6)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.873
_cell_measurement_theta_min      3.289
_cell_volume                     793.18(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.306
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.380
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.829
_exptl_crystal_description       plate
_exptl_crystal_F_000             874
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1471
_reflns_number_total             1822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00109b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720346.cif.
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7720346
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.766
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              81083
_shelx_hkl_checksum              85968