Self-assembly generation, structural features, and oxidation catalytic properties of new aqua-soluble copper(ii)-aminoalcohol derivatives
Kirillova, Marina V.; Santos, Carla I. M.; André, Vânia; Fernandes, Tiago A.; Dias, Sara S. P.; Kirillov, Alexander M.; Inorganic Chemistry Frontiers 4 (2017) 968–; doi:10.1039/C6QI00553E

data_4349652
_publ_section_title
;
 Self-assembly generation, structural features, and oxidation catalytic
 properties of new aqua-soluble copper(ii)-aminoalcohol derivatives
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              968
_journal_paper_doi               10.1039/C6QI00553E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C28 H42.5 Cu2 N5 O19'
_chemical_formula_weight         880.25
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-16 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                75.041(2)
_cell_angle_beta                 89.602(2)
_cell_angle_gamma                83.830(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9872(3)
_cell_length_b                   13.4223(5)
_cell_length_c                   17.0038(7)
_cell_measurement_reflns_used    7134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.442
_cell_measurement_theta_min      1.240
_cell_volume                     1750.53(12)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36523
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.442
_diffrn_reflns_theta_min         1.240
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.891
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9591
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0727
_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^)+(0.0490P)^2^+10.8699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7134
_reflns_number_total             9591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00553e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C28 H42.50 Cu2 N5 O19'
_cod_database_code               4349652
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85151
_shelx_hkl_checksum              33469