Kristallicheskaya struktura tetra- i penta natriyevykh soley nitrilo trismetilen fosfonovoy kisloty
Somov, N.V.; Chausov, F.F.; Zakirova, R.M.; Petrov, V.G.; Shumilova, M.A.; Zhurnal neorganicheskoy khimii  (2018) 46–53; doi:10.7868/S0044457X18010063

data_1564829
_publ_section_title
;
 Kristallicheskaya struktura tetra- i penta natriyevykh soley nitrilo
 trismetilen fosfonovoy kisloty
;
_journal_issue                   1
_journal_name_full               'Zhurnal neorganicheskoy khimii'
_journal_page_first              46
_journal_page_last               53
_journal_paper_doi               10.7868/S0044457X18010063
_journal_year                    2018
_chemical_formula_sum            'C3 H33 N Na5 O22 P3'
_chemical_formula_weight         643.16
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2016-01-16T18:16:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.261(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3024(2)
_cell_length_b                   21.5639(7)
_cell_length_c                   18.1608(6)
_cell_measurement_reflns_used    7378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.988
_cell_measurement_theta_min      3.737
_cell_volume                     2467.53(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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      -0.0108756
_diffrn_orient_matrix_UB_12      -0.0073675
_diffrn_orient_matrix_UB_13      0.0377986
_diffrn_orient_matrix_UB_21      -0.0713124
_diffrn_orient_matrix_UB_22      -0.0242768
_diffrn_orient_matrix_UB_23      -0.0096599
_diffrn_orient_matrix_UB_31      0.0863915
_diffrn_orient_matrix_UB_32      -0.0209421
_diffrn_orient_matrix_UB_33      -0.0020879
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35238
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.369
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.731
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+3.0692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0
_reflns_number_gt                4486
_reflns_number_total             5031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tmp6v4_n1ew
_cod_data_source_block           mgnaatmp
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564829