Copper(ii) mixed-ligand polypyridyl complexes with doxycycline - structures and biological evaluation.
Abosede, Olufunso O.; Vyas, Nilima A.; Singh, Sushma B.; Kumbhar, Avinash S.; Kate, Anup; Kumbhar, Anupa A.; Khan, Ayesha; Erxleben, Andrea; Smith, Peter; de Kock, Carmen; Hoffmann, Frank; Obaleye, Joshua A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3003–3012; doi:10.1039/c5dt04405g

data_7037763
_publ_section_title
;
 Copper(ii) mixed-ligand polypyridyl complexes with doxycycline -
 structures and biological evaluation.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3003
_journal_page_last               3012
_journal_paper_doi               10.1039/c5dt04405g
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H33 Cu N5 O12'
_chemical_formula_sum            'C32 H33 Cu N5 O12'
_chemical_formula_weight         743.17
_chemical_name_systematic
'Aqua-bipyridine-(6-deoxy-5-oxytetracyclinato)copper(II)-nitrate- tetrahydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2571(7)
_cell_length_b                   12.8336(8)
_cell_length_c                   28.5532(19)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     3758.6(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'incoatec microfocus'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker AXS, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 3386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.080(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0958P)^2^+5.6488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8701
_reflns_number_total             10949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04405g2.cif
_cod_data_source_block           CUBPYDOX_0m
_cod_depositor_comments
'Adding full bibliography for 7037762--7037763.cif.'
_cod_database_code               7037763
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2013-4
_shelx_res_checksum              49870
_shelx_hkl_checksum              37380