Novel first-row transition-metal phosphates: hydrothermal synthesis and crystal structures
Kiriukhina, Galina V.; Yakubovich, Olga V.; Verchenko, Polina A.; Volkov, Anatoly S.; Dimitrova, Olga V.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622003692

data_2022595
_publ_section_title
;
 Novel first-row transition-metal phosphates: hydrothermal synthesis and
 crystal structures
;
_journal_coeditor_code           OV3158
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622003692
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Mn2 Cu (P O4)2'
_chemical_formula_moiety         'Mn2 Cu P2 O8'
_chemical_formula_sum            'Cu Mn2 O8 P2'
_chemical_formula_weight         363.36
_chemical_name_common            'Manganese copper phosphate'
_chemical_name_systematic        'Dimanganese copper diorthophosphate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                72.716(8)
_cell_angle_beta                 86.579(8)
_cell_angle_gamma                69.064(9)
_cell_formula_units_Z            1
_cell_length_a                   4.8292(5)
_cell_length_b                   5.4051(5)
_cell_length_c                   6.5968(6)
_cell_measurement_reflns_used    1224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8190
_cell_measurement_theta_min      3.2130
_cell_volume                     153.35(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
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WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
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SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2449
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.902
_diffrn_reflns_theta_min         3.239
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.021
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.935
_exptl_crystal_description       flattened
_exptl_crystal_F_000             173
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.812
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0200P)^2^+0.0060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                723
_reflns_number_total             846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3158sup1.cif
_cod_data_source_block           II
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_shelx_hkl_checksum              55604
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_cod_database_fobs_code 2022595