The copper(II)-phytate-terpyridine ternary system: the first crystal structures showing the interaction of phytate with bivalent metal and ammonium cations
Nicolas Veiga; Julia Torres; Carla Bazzicalupi; Antonio Bianchi; Carlos Kremer; Chem.Commun. 50 (2014) 14971–; doi:10.1039/C4cc07226J

data_7116018
_publ_section_title
;
 The copper(II)-phytate-terpyridine ternary system: the first crystal
 structures showing the interaction of phytate with bivalent metal and
 ammonium cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              14971
_journal_paper_doi               10.1039/C4cc07226J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C54 H101 N9 O56.5 P9'
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 ?
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_cell_length_a                   16.001(1)
_cell_length_b                   16.367(1)
_cell_length_c                   17.493(1)
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
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_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       19
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.25
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_refine_diff_density_max         1.235
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_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3716
_reflns_number_gt                6005
_reflns_number_total             11899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07226j2.cif
_cod_data_source_block           (H2terpy)3(H8L)1.5.20.5H2O
_cod_original_cell_volume        4377.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H101 N9 O56.50 P9'
_cod_database_code               7116018