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_7116019
_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            'C36 H51 Cu2 N6 O31.5 P6'
_chemical_formula_weight         1384.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.626(4)
_cell_angle_beta                 98.790(4)
_cell_angle_gamma                95.209(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0134(6)
_cell_length_b                   14.0376(6)
_cell_length_c                   15.1132(8)
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.2111
_cell_measurement_theta_min      3.1420
_cell_volume                     2556.6(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
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 0.984
_diffrn_measured_fraction_theta_max 0.942
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16294
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         72.36
_diffrn_reflns_theta_min         3.14
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismtic
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         9532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+5.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                6007
_reflns_number_total             9532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07226j2.cif
_cod_data_source_block           '[Cu2(H8L)(terpy)2].7.5H2O'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H51 Cu2 N6 O31.50 P6'
_cod_database_code               7116019