Modulating p-hydroxycinnamate behavior as a ditopic linker or photoacid in copper(ii) complexes with an auxiliary pyridine ligand.
Soldevila-Sanmartín, Joan; Calvet, Teresa; Font-Bardia, Merce; Domingo, Concepción; Ayllón, José A; Pons, Josefina; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6479–6493; doi:10.1039/c8dt00645h

data_7046009
_publ_section_title
;
 Modulating p-hydroxycinnamate behavior as a ditopic linker or photoacid
 in copper(ii) complexes with an auxiliary pyridine ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6479
_journal_page_last               6493
_journal_paper_doi               10.1039/c8dt00645h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C80 H64 Cu2 N4 O12, C40 H32 Cu N2 O6, 1.5(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C121.5 H106 Cu3 N6 O21.5'
_chemical_formula_weight         2184.74
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                78.243(2)
_cell_angle_beta                 71.856(2)
_cell_angle_gamma                66.888(2)
_cell_formula_units_Z            1
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_cell_length_b                   15.7183(7)
_cell_length_c                   16.1429(7)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.47
_cell_volume                     2860.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66591
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         2.589
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.039
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_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11678
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1277
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1267P)^2^+10.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7793
_reflns_number_total             11678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00645h2.cif
_cod_data_source_block           mo_C20VB27_0m_b1
_cod_depositor_comments
'Adding full bibliography for 7046007--7046011.cif.'
_cod_original_formula_sum        'C121.50 H106 Cu3 N6 O21.50'
_cod_database_code               7046009
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              19075