Supramolecular interaction of inositol phosphates with Cu(II): comparative study InsP6-InsP3
Quiñone, Delfina; Veiga, Nicolás; Savastano, Matteo; Torres, Julia; Bianchi, Antonio; Kremer, Carlos; Bazzicalupi, Carla; CrystEngComm  (2022) –; doi:10.1039/D1CE01733K

data_7244457
_publ_section_title
;
 Supramolecular interaction of inositol phosphates with Cu(II):
 comparative study InsP6-InsP3
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01733K
_journal_year                    2022
_chemical_formula_sum            'C36 H56 Cu2 N6 O26.5 P3'
_chemical_formula_weight         1216.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-31 deposited with the CCDC.	2022-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                63.897(4)
_cell_angle_beta                 64.765(4)
_cell_angle_gamma                65.067(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6359(5)
_cell_length_b                   14.6677(5)
_cell_length_c                   15.1995(8)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.0370
_cell_measurement_theta_min      5.5300
_cell_volume                     2538.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SIR97 (Altomare 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17570
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         72.515
_diffrn_reflns_theta_min         4.030
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+2.8535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6177
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01733k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_formula_sum        'C36 H56 Cu2 N6 O26.50 P3'
_cod_database_code               7244457
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42463