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_7055852
_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        'synthesis as described'
_chemical_formula_moiety         'C68 H52 Cu2 N4 O10 S4, 1.12(H2 O)'
_chemical_formula_sum            'C68 H54.24 Cu2 N4 O11.12 S4'
_chemical_formula_weight         1360.66
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-11T11:26:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2011-11-22 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 103.170(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   19.4562(31)
_cell_length_b                   15.7960(25)
_cell_length_c                   10.1007(16)
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.43
_cell_measurement_wavelength     0.71073
_cell_volume                     3022.6(8)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24837
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1402.1
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     453
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0473P)^2^+3.7858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                4434
_reflns_number_total             5953
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6nj02381a2.cif
_cod_data_source_block           be02je1n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator' tag as specified in the replacement
file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/lists/replacement-tags.lst'.

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

 Adding full bibliography for 7055852--7055855.cif.
;
_cod_original_cell_volume        3022.6(9)
_cod_database_code               7055852