Synthesis, structure, and biological evaluation of a copper(ii) complex with fleroxacin and 1,10-phenanthroline.
Xiao, Ying; Wang, Qing; Huang, Yanmei; Ma, Xiangling; Xiong, Xinnuo; Li, Hui; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10928–10935; doi:10.1039/c6dt00915h

data_7039430
_publ_section_title
;
 Synthesis, structure, and biological evaluation of a copper(ii) complex
 with fleroxacin and 1,10-phenanthroline.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10928
_journal_page_last               10935
_journal_paper_doi               10.1039/c6dt00915h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C29 H27 Cu F3 N5 O4, C2 H3 O2, 8(H2 O1), 1.8(O)'
_chemical_formula_sum            'C31 H46 Cu F3 N5 O15.8'
_chemical_formula_weight         862.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                85.203(3)
_cell_angle_beta                 83.566(2)
_cell_angle_gamma                74.151(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0413(2)
_cell_length_b                   13.2675(4)
_cell_length_c                   18.7584(6)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      24.3280
_cell_measurement_theta_min      3.4350
_cell_volume                     1910.14(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      143.1(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16246
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.955
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             899
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0418P)^2^+1.2478P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6491
_reflns_number_total             7793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00915h2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7039430.cif.'
_cod_original_cell_volume        1910.15(10)
_cod_original_formula_sum        'C31 H46 Cu F3 N5 O15.80'
_cod_database_code               7039430
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.826
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(N1)
Uanis(C14A) = Uanis(C14)
3. Others
 Fixed Sof: H31A(0.6) H31B(0.6) H31C(0.4) H31D(0.4) H53A(0.6) H53B(0.6)
 H53C(0.4) H53D(0.4) N1(0.6) C14(0.6) H14A(0.6) H14B(0.6) H14C(0.6) N1A(0.4)
 C14A(0.4) H14D(0.4) H14E(0.4) H14F(0.4) O8W1(0.7) H8WA(0.7) H8WB(0.7)
 O12W(0.33) O13W(0.33) O11W(0.34) O14W(0.4) O10W(0.4) O9W1(0.6) O9W2(0.4)
 O8W2(0.3) H8WC(0.3) H8WD(0.3)
 Fixed Uiso: H1WA(0.033) H1WB(0.033)
 Fixed X: H1WA(0.312201) H1WB(0.4231)
 Fixed Y: H1WA(0.286499) H1WB(0.3492)
 Fixed Z: H1WA(0.673201) H1WB(0.644)
4.a Riding coordinates:
 O8W1(H8WA), O9W1(H9WA,H9WB), O8W2(H8WC,H8WD)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C31(H31C,H31D), C32(H32A,H32B), C38(H38A,H38B), C49(H49A,
 H49B), C50(H50A,H50B), C53(H53A,H53B), C53(H53C,H53D)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C22(H22), C23(H23), C30(H30), C37(H37), C39(H39), C43(H43),
 C46(H46), C47(H47), C48(H48)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              82137
_olex2_submission_special_instructions 'No special instructions were received'