Synthesis and Structure of Cobalt(II) Complexes with Nitrilotris(methylenephosphonic) Acid [Co(H2O)3{NH(CH2PO3H)3}] and Na4[Co{N(CH2PO3)3}] 13H2O
Somov, N.V.; Chausov, F.F.; Zakirova, R.M.; Fedotova, I.V.; Russian Journal of Coordination Chemistry 41 (2015) 798–804; doi:10.1134/S1070328415110081

data_1564817
_publ_section_title
;
 Synthesis and Structure of Cobalt(II) Complexes with
 Nitrilotris(methylenephosphonic) Acid [Co(H2O)3{NH(CH2PO3H)3}] and
 Na4[Co{N(CH2PO3)3}] 13H2O
;
_journal_issue                   12
_journal_name_full
;
 Russian Journal of Coordination Chemistry
;
_journal_page_first              798
_journal_page_last               804
_journal_paper_doi               10.1134/S1070328415110081
_journal_volume                  41
_journal_year                    2015
_chemical_formula_sum            'C3 H13 Co N O12 P3'
_chemical_formula_weight         406.98
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Sapphire3
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_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_21      0.0715328
_diffrn_orient_matrix_UB_22      -0.0235482
_diffrn_orient_matrix_UB_23      0.0198126
_diffrn_orient_matrix_UB_31      -0.0398032
_diffrn_orient_matrix_UB_32      -0.0247913
_diffrn_orient_matrix_UB_33      -0.0661711
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33238
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.174
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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    2.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2283
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.0991
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.03
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0344P)^2^+0.6452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0
_reflns_number_gt                4977
_reflns_number_total             5468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tmptsagf5cz
_cod_data_source_block           co(ii)atmp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564817