The influence of Zn<sup>II</sup> coordination sphere and chemical structure over the reactivity of metallo-β-lactamase model compounds.
de Arruda, Eduardo Guimarães Ratier; Rocha, Bruno Alves; Barrionuevo, Manoel Victor Frutuoso; Aðalsteinsson, Heiðar Már; Galdino, Flávia Elisa; Loh, Watson; Lima, Frederico Alves; Abbehausen, Camilla; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2900–2916; doi:10.1039/c8dt03905d

data_7047942
_publ_section_title
;
 The influence of Zn<sup>II</sup> coordination sphere and chemical
 structure over the reactivity of metallo-\b-lactamase model compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2900
_journal_page_last               2916
_journal_paper_doi               10.1039/c8dt03905d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H18 Cl N4 Zn, F6 P'
_chemical_formula_sum            'C18 H18 Cl F6 N4 P Zn'
_chemical_formula_weight         536.17
_chemical_name_common            '[Zn(NNN)Cl](PF6)'
_chemical_name_systematic
'Chloro-tri(2-pyridylmethyl)aminezinc(II) hexafluorophosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-27 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.794(3)
_cell_length_b                   17.209(3)
_cell_length_c                   14.623(3)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      3.29
_cell_volume                     4226.2(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2010)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20046
_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         27.100
_diffrn_reflns_theta_min         1.694
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0038P)^2^+4.4949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3727
_reflns_number_total             4650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03905d2.cif
_cod_data_source_block           Zn-NN
_cod_depositor_comments          'Adding full bibliography for 7047942.cif.'
_cod_original_cell_volume        4226.1(15)
_cod_database_code               7047942
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              8032