Study of the complex formation between the [Cu(bpca)]+ secondary building unit and the aromatic N donors 2,3,5,6-tetra(2-pyridyl)pyrazine (tppz) and 1,3-bis(4-pyridyl)propane (bpp)
Ribeiro, Eloisa O.; de Campos, Nathália R.; Doriguetto, Antônio C.; Barros, Wdeson P.; Ribeiro, Marcos A.; De Paula, Elgte E. B.; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel; Marinho, Maria V.; CrystEngComm  (2017) –; doi:10.1039/C7CE01230F

data_7229033
_publ_section_title
;
 Study of the complex formation between the [Cu(bpca)]+ secondary building
 unit and the aromatic N donors 2,3,5,6-tetra(2-pyridyl)pyrazine (tppz)
 and 1,3-bis(4-pyridyl)propane (bpp)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01230F
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H32 Cu2 N12 O4, 2(N O3), 5(H2 O)'
_chemical_formula_sum            'C48 H42 Cu2 N14 O15'
_chemical_formula_weight         1182.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-28T19:29:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.185(4)
_cell_length_b                   18.725(4)
_cell_length_c                   23.730(5)
_cell_measurement_reflns_used    127033
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.438
_cell_volume                     9617(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            127033
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.438
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.7411
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2014/5 (Bruker,2014) was used for absorption correction.
        wR2(int) was 0.0799 before and 0.0705 after correction.
        The Ratio of minimum to maximum transmission is 0.9057.
        The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 6131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         17639
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+17.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     1
_reflns_number_gt                14429
_reflns_number_total             17639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01230f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        9618(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7229033