A fluorophore-labelled copper complex: crystal structure, hybrid cyclic water‒perchlorate cluster and biological properties
Bhat, Satish S.; Revankar, Vidyanand K.; Shivalingegowda, Naveen; Lokanath, N. K.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617011639

data_2020850
_publ_section_title
;
 A fluorophore-labelled copper complex: crystal structure, hybrid cyclic
 water--perchlorate cluster and biological properties
;
_journal_coeditor_code           SK3665
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011639
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cu (Cl O4) (C22 H12 N4 O1) (C3 H7 N1 O1)2 (H2 O1)] Cl O4, H2 O'
_chemical_formula_moiety         'C28 H28 Cl Cu N6 O8 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C28 H30 Cl2 Cu N6 O13'
_chemical_formula_weight         793.02
_chemical_name_systematic
'Aquabis(dimethylformamide-\k<i>O</i>)(perchlorato-\k<i>O</i>)[2-(quinolin-2-yl)-1,3-oxazolo[4,5-<i>f</i>][1,10]phenanthroline]copper(II) perchlorate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.716(2)
_cell_angle_gamma                90
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_cell_length_a                   48.675(3)
_cell_length_b                   8.3750(5)
_cell_length_c                   16.3155(9)
_cell_measurement_reflns_used    4790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.531
_cell_measurement_theta_min      1.847
_cell_volume                     6535.1(7)
_computing_cell_refinement
;
SMART (Bruker, 2010)
;
_computing_data_collection
;
SAINT (Bruker, 2010)
;
_computing_data_reduction
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SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29422
_diffrn_reflns_theta_full        64.531
_diffrn_reflns_theta_max         64.531
_diffrn_reflns_theta_min         5.362
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.119
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+16.1488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4790
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2020850
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