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_7046010
_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         'C32 H28 Cu N2 O8'
_chemical_formula_sum            'C32 H28 Cu N2 O8'
_chemical_formula_weight         632.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 96.953(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4342(3)
_cell_length_b                   8.6978(3)
_cell_length_c                   18.9953(7)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.54
_cell_volume                     1383.23(9)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.601
_diffrn_reflns_theta_min         2.539
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3571
_reflns_number_total             4253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00645h2.cif
_cod_data_source_block           mo_C20TB146_0m_a
_cod_depositor_comments
'Adding full bibliography for 7046007--7046011.cif.'
_cod_database_code               7046010
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              32718