The electronic effects of ligands on metal-coordination geometry: a key role in the visual discrimination of dimethylaminopyridine and its application towards chemo-switch
Weiwei Fang; Cong Liu; Jiangbo Chen; Zhengwei Lu; Zhi-Ming Li; Xiaoling Bao; Tao Tu; Chem.Commun. 51 (2015) 4267–; doi:10.1039/C5cc00196J

data_7116628
_publ_section_title
;
 The electronic effects of ligands on metal-coordination geometry: a key
 role in the visual discrimination of dimethylaminopyridine and its
 application towards chemo-switch
;
_journal_name_full               Chem.Commun.
_journal_page_first              4267
_journal_paper_doi               10.1039/C5cc00196J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C26 H27 Cl2 Cu N5 O3'
_chemical_formula_weight         591.97
_chemical_name_systematic        a21020a
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                89.450(9)
_cell_angle_beta                 77.812(9)
_cell_angle_gamma                79.520(9)
_cell_formula_units_Z            2
_cell_length_a                   10.671(8)
_cell_length_b                   11.025(8)
_cell_length_c                   11.868(8)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.137
_cell_measurement_theta_min      2.465
_cell_volume                     1341.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5542
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.8583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                3357
_reflns_number_total             4609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00196j2.cif
_cod_data_source_block           a21020a
_cod_original_cell_volume        1341.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116628