Synthesis and characterization a series of Norfloxacin-transition metal complexes
Huang, Yan-Ju; Zhang, Jun; Inorganica Chimica Acta 501 (2020) 119244–; doi:10.1016/j.ica.2019.119244

data_1565610
_publ_section_title
;
 Synthesis and characterization a series of Norfloxacin-transition metal
 complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119244
_journal_paper_doi               10.1016/j.ica.2019.119244
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C32 H36 Cu F2 N6 O6, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C32 H40 Cl2 Cu F2 N6 O8'
_chemical_formula_weight         809.14
_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   mixed
_cell_angle_alpha                106.3120(10)
_cell_angle_beta                 100.0060(10)
_cell_angle_gamma                96.7970(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4830(4)
_cell_length_b                   13.5406(6)
_cell_length_c                   13.8231(6)
_cell_measurement_reflns_used    13174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.303
_cell_measurement_theta_min      3.057
_cell_volume                     1651.16(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13174
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2008)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0588P)^2^+0.9936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6337
_reflns_number_total             7491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-501-119244.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H80 Cl4 Cu2 F4 N12 O16'
_cod_original_formula_weight         1618.28
_cod_original_formula_moiety         '2(C32 H36 Cu F2 N6 O6), 4(Cl), 4(H2 O)'
_cod_original_formula_units_Z            1
_cod_database_code               1565610
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 OW2(HW2A,HW2B), OW1(HW1A,HW1B)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C13(H13A,H13B), N6(H6A,H6B), C12(H12A,H12B), N3(H3A,H3B),
 C10(H10A,H10B), C28(H28A,H28B), C27(H27A,H27B), C30(H30A,H30B), C14(H14A,H14B),
  C11(H11A,H11B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C25(H25), C3(H3), C19(H19), C22(H22), C6(H6)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              89376
_shelx_hkl_checksum              92618