Recognition of Phosphopeptides by a Dinuclear Copper(II) Macrocyclic Complex in Water:Methanol 50:50 v/v Solution
Mesquita, Lígia M.; Mateus, Pedro; Fernandes, Rui D. V.; Iranzo, Olga; André, Vânia; Tiago de Oliveira, Filipe; Platas-Iglesias, Carlos; Delgado, Rita; Dalton Trans.  (2017) –; doi:10.1039/C7DT01724C

data_7043405
_publ_section_title
;
 Recognition of Phosphopeptides by a Dinuclear Copper(II) Macrocyclic
 Complex in Water:Methanol 50:50 v/v Solution
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01724C
_journal_year                    2017
_chemical_formula_sum            'C96 H126 Cu4 N16 O44 P2'
_chemical_formula_weight         2524.22
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-16 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.480(2)
_cell_angle_beta                 79.723(2)
_cell_angle_gamma                88.933(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6536(6)
_cell_length_b                   18.7909(9)
_cell_length_c                   26.3295(12)
_cell_measurement_reflns_used    87603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.571
_cell_measurement_theta_min      1.941
_cell_volume                     6091.8(5)
_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 0.975
_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  0.1095
_diffrn_reflns_av_unetI/netI     0.1756
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            87603
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.858
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1447
_refine_ls_number_reflns         24795
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11252
_reflns_number_total             24795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01724c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043405
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              554