A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)
Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.; Acta Crystallographica Section C 72 (2016) 68–74; doi:10.1107/S2053229615023773

data_2020330
_publ_section_title
;
 A coordinatively flexible hexadentate ligand gives structurally isomeric
 complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> =
 Br, Cl)
;
_journal_coeditor_code           LG3178
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              68
_journal_page_last               74
_journal_paper_doi               10.1107/S2053229615023773
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn2 Br3 (C22 H24 N5 O2)]'
_chemical_formula_moiety         'C22 H24 Br3 N5 O2 Zn2'
_chemical_formula_sum            'C22 H24 Br3 N5 O2 Zn2'
_chemical_formula_weight         760.93
_chemical_name_systematic
Tribromido[\m-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-<i>N</i>'-acetato]dizinc(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7061(12)
_cell_length_b                   13.3342(9)
_cell_length_c                   20.4516(13)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.66
_cell_volume                     5101.3(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            127653
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_min         2.177
_exptl_absorpt_coefficient_mu    6.610
_exptl_absorpt_correction_T_max  0.4313
_exptl_absorpt_correction_T_min  0.3646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       Block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.614
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.245(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11284
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                8558
_reflns_number_total             11284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3178sup1.cif
_cod_data_source_block           II_vcm14089
_cod_depositor_comments
;Adding full bibliography for 2020329--2020331.cif.

 Adding full bibliography for 2020329--2020331.cif.
;
_cod_database_code               2020330
_cod_database_fobs_code          2020330
_shelx_estimated_absorpt_t_min   0.400
_shelx_estimated_absorpt_t_max   0.733
_shelx_hkl_checksum              61459
_shelx_res_checksum              15276
_shelxl_version_number           2014/6