Synthesis, crystal structure and biological properties of a fluorophore-labelled mixed-ligand copper(II) complex incorporating N-hydroxynaphthalene-1,8-dicarboximide.
Bhat, Satish Shantaram; Kawade, Vitthal A.; Revankar, Vidyanand K.; Kumbar, Vijay; Bhat, Kishore; Acta crystallographica. Section C, Structural chemistry 78 (2022) 755–759; doi:10.1107/S2053229622011147

data_2312091
_publ_section_title
;
 Synthesis, crystal structure and biological properties of a
 fluorophore-labelled mixed-ligand copper(II) complex incorporating
 N-hydroxynaphthalene-1,8-dicarboximide.
;
_journal_coeditor_code           EF3037
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              755
_journal_page_last               759
_journal_paper_doi               10.1107/S2053229622011147
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Cu (C12 H6 N1 O3) (C12 H8 N2) (H2 O1)] N O3, C H4 O'
_chemical_formula_moiety         'C24 H16 Cu N3 O4 +, N O3 -, C H4 O'
_chemical_formula_sum            'C25 H20 Cu N4 O8'
_chemical_formula_weight         567.99
_chemical_name_systematic
'Aqua[2,4-dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(12),5,7,9(13),10-pentaen-3-olato-\k<i>O</i>^2^,<i>O</i>^3^](1,10-phenanthroline-\k<i>N</i>,<i>N</i>')copper(II) nitrate methanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                101.393(3)
_cell_angle_beta                 105.793(3)
_cell_angle_gamma                115.958(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4795(4)
_cell_length_b                   11.1326(4)
_cell_length_c                   12.1768(7)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.19
_cell_volume                     1143.78(10)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>, 2015)
and SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27013
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.868
_diffrn_reflns_theta_min         1.868
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.521
_refine_ls_extinction_coef       0.0026(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0591P)^2^+0.0324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                5312
_reflns_number_total             7598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3037sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1143.78(9)
_cod_database_code               2312091
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.822
_shelx_hkl_checksum              62209
_shelx_res_checksum              48533
_cod_database_fobs_code 2312091