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_7229034
_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_formula_moiety
'C37 H36 Cl Cu2 N8 O11, Cl O4, 0.139(O2), 0.721(O)'
_chemical_formula_sum            'C37 H36 Cl2 Cu2 N8 O16'
_chemical_formula_weight         1046.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-28T20:44:40-00:00
_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                116.2400(10)
_cell_angle_beta                 101.3600(10)
_cell_angle_gamma                95.4720(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7715(5)
_cell_length_b                   13.2527(5)
_cell_length_c                   14.5883(5)
_cell_measurement_reflns_used    50315
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.134
_cell_measurement_theta_min      2.353
_cell_volume                     2124.09(14)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.964
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            101800
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         1.615
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2014/5 (Bruker,2014) was used for absorption correction.
        wR2(int) was 0.0570 before and 0.0394 after correction.
        The Ratio of minimum to maximum transmission is 0.8762.
        The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.2
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11053
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0522P)^2^+3.5464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0
_reflns_number_gt                9074
_reflns_number_total             11053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01230f2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2124.08(14)
_cod_database_code               7229034