Molecular diversity in several pyridyl based Cu(ii) complexes: biophysical interaction and redox triggered fluorescence switch
Adhikari, Sangita; Sahana, Animesh; Kumari, Babli; Ganguly, Durba; Das, Saurabh; Banerjee, Prajna Paramita; Banerjee, Gautam; Chattopadhyay, Ansuman; Fondo, Matilde; Matalobos, Jesús Sanmartín; Brandão, Paula; Félix, Vítor; Das, Debasis; New J. Chem. 40 (2016) 10378–; doi:10.1039/C6NJ02381A

data_7055854
_publ_section_title
;
 Molecular diversity in several pyridyl based Cu(ii) complexes:
 biophysical interaction and redox triggered fluorescence switch
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10378
_journal_paper_doi               10.1039/C6NJ02381A
_journal_volume                  40
_journal_year                    2016
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'C14 H15 Cu N2 O11 S, 2(H2 O)'
_chemical_formula_sum            'C14 H20 Cu N2 O13 S'
_chemical_formula_weight         519.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-10-23 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7731(5)
_cell_length_b                   13.7449(7)
_cell_length_c                   16.6071(9)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      4.45
_cell_volume                     1998.52(19)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics
'OLEX2 (Dolomanov et al 2009); Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40334
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc.)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_recrystallization_method methanol
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 3765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.034(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0327P)^2^+0.9585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8279
_reflns_number_total             8790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02381a2.cif
_cod_data_source_block           C1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055852--7055855.cif.
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7055854
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-4
_shelx_res_checksum              87395