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_2020329
_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 (C22 H24 N5 O2) Cl3]'
_chemical_formula_moiety         'C22 H24 Cl3 N5 O2 Zn2'
_chemical_formula_sum            'C22 H24 Cl3 N5 O2 Zn2'
_chemical_formula_weight         627.55
_chemical_name_systematic
Trichlorido[\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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.263(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4985(8)
_cell_length_b                   11.3423(10)
_cell_length_c                   23.3697(18)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.45
_cell_volume                     2491.6(4)
_computing_cell_refinement
;
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
;
SHELXTL (Bruker, 2012) and 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 0.976
_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  0.0839
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77315
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_min         2.515
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4686
_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    1.673
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0406P)^2^+4.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                4340
_reflns_number_total             5051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3178sup1.cif
_cod_data_source_block           I_vCM14088
_cod_depositor_comments
;Adding full bibliography for 2020329--2020331.cif.

 Adding full bibliography for 2020329--2020331.cif.
;
_cod_database_code               2020329
_cod_database_fobs_code          2020329
_shelx_estimated_absorpt_t_min   0.539
_shelx_estimated_absorpt_t_max   0.726
_shelx_hkl_checksum              58354
_shelx_res_checksum              79409
_shelxl_version_number           2014/6