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_7116631
_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 O2 S'
_chemical_formula_weight         608.02
_chemical_name_systematic        mo_30916b
_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-2013
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                89.311(4)
_cell_angle_beta                 77.918(4)
_cell_angle_gamma                79.929(4)
_cell_formula_units_Z            2
_cell_length_a                   10.634(3)
_cell_length_b                   10.982(3)
_cell_length_c                   11.926(3)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.36
_cell_volume                     1340.5(6)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8686
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       prism
_exptl_crystal_F_000             626
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5183
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1350P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3877
_reflns_number_total             5183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00196j2.cif
_cod_data_source_block           mo_30916b
_cod_original_cell_volume        1340.6(6)
_cod_database_code               7116631
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2013-2
_shelx_res_checksum              29165