Synthesis, solid-state characterization and solution studies of new phytate compounds with Cu(ii) and 1,10-phenanthroline: progress in the structural elucidation of phytate coordinating ability.
Quiñone, D; Veiga, N.; Torres, J.; Castiglioni, J.; Bazzicalupi, C.; Bianchi, A.; Kremer, C.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12156–12166; doi:10.1039/c6dt01460g

data_7039807
_publ_section_title
;
 Synthesis, solid-state characterization and solution studies of new
 phytate compounds with Cu(ii) and 1,10-phenanthroline: progress in the
 structural elucidation of phytate coordinating ability.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12156
_journal_page_last               12166
_journal_paper_doi               10.1039/c6dt01460g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C72 H85 Cu5 N10 O57.5 P12'
_chemical_formula_weight         2699.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                65.840(6)
_cell_angle_beta                 87.478(5)
_cell_angle_gamma                71.397(5)
_cell_formula_units_Z            1
_cell_length_a                   12.964(1)
_cell_length_b                   15.316(1)
_cell_length_c                   15.8016(8)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    150
_cell_measurement_theta_max      61.9169
_cell_measurement_theta_min      4.4027
_cell_volume                     2699.5(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11418
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         4.41
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68009
_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            'pale blue'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.603
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         9012
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.002
_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          0.2915
_refine_ls_wR_factor_ref         0.3673
_reflns_number_gt                4869
_reflns_number_total             9012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01460g2.cif
_cod_data_source_block           Cu5_2H7L_2H2O_5phen_7_5H2O
_cod_depositor_comments
'Adding full bibliography for 7039806--7039807.cif.'
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C72 H85 Cu5 N10 O57.50 P12'
_cod_database_code               7039807
_shelx_f_squared_multiplier      1.000