The Crystal-Chemical Features of Phases and the Nature of the Coordination Bond in the System [CuxNi(1 x){N(CH2PO3)3}]Na4 nH2O (x = 01)
Somov, N.V.; Chausov, F.F.; Lomova, N.V.; Vorobyov, V.L.; Kazantseva, I.S.; Sapozhnikov, G.V.; Zakirova, R.M.; CRYSTALLOGRAPHY REPORTS 65 (2020) 726–739; doi:10.1134/S1063774520050211

data_1564834
_publ_section_title
;
 The Crystal-Chemical Features of Phases and the Nature of the
 Coordination Bond in the System [CuxNi(1 x){N(CH2PO3)3}]Na4 nH2O (x = 01)
;
_journal_issue                   5
_journal_name_full
;
 CRYSTALLOGRAPHY REPORTS
;
_journal_page_first              726
_journal_page_last               739
_journal_paper_doi               10.1134/S1063774520050211
_journal_volume                  65
_journal_year                    2020
_chemical_formula_sum            'C3 H32 Cu0.54 N Na4 Ni0.46 O22 P3'
_chemical_formula_weight         680.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-05-28T17:02:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.999(2)
_cell_angle_beta                 79.582(2)
_cell_angle_gamma                67.001(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0266(3)
_cell_length_b                   11.0676(4)
_cell_length_c                   12.3608(3)
_cell_measurement_reflns_used    14136
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      3.763
_cell_volume                     1241.63(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556235
_diffrn_orient_matrix_UB_12      -0.0131804
_diffrn_orient_matrix_UB_13      -0.046938
_diffrn_orient_matrix_UB_21      0.0192649
_diffrn_orient_matrix_UB_22      0.0509532
_diffrn_orient_matrix_UB_23      0.0145594
_diffrn_orient_matrix_UB_31      0.0509527
_diffrn_orient_matrix_UB_32      -0.0455953
_diffrn_orient_matrix_UB_33      0.0314656
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23409
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         3.525
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.82
_exptl_crystal_description       prism
_exptl_crystal_F_000             701
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.2059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0
_reflns_number_gt                7181
_reflns_number_total             7565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tmp3v2fb0dt
_cod_data_source_block           cuniatmp
_cod_database_code               1564834