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_7244456
_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            'C66 H82 Cu3 N10 O39 P6'
_chemical_formula_weight         2015.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-19 deposited with the CCDC.	2022-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.361(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5277(4)
_cell_length_b                   30.222(1)
_cell_length_c                   26.182(1)
_cell_measurement_reflns_used    11534
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.3500
_cell_measurement_theta_min      4.2420
_cell_volume                     8194.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            64606
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.955
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'sky blue'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         22869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+34.7902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16194
_reflns_number_total             22869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01733k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        8194.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244456
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88538