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_7039806
_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            'C27 H31.8 N4 O15.4 P3'
_chemical_formula_weight         751.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                83.501(9)
_cell_angle_beta                 65.75(1)
_cell_angle_gamma                73.380(9)
_cell_formula_units_Z            2
_cell_length_a                   11.299(1)
_cell_length_b                   11.487(1)
_cell_length_c                   13.711(2)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    120
_cell_measurement_theta_max      58.92
_cell_measurement_theta_min      4.45
_cell_volume                     1554.7(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_molecular_graphics    'Mercury 3.8 (CCDC, 2016)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.920
_diffrn_reflns_theta_max         58.920
_diffrn_reflns_theta_min         4.450
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.3882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2568
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01460g2.cif
_cod_data_source_block           Hphen4_H8L_6.8H2O
_cod_depositor_comments
'Adding full bibliography for 7039806--7039807.cif.'
_cod_original_formula_sum        'C27 H31.80 N4 O15.40 P3'
_cod_database_code               7039806
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61511
_shelx_hkl_checksum              75235