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_2020331
_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
'[Cu2 Br3 (C22 H24 N5 O2)] [Cu2 Br3 (C22 H24 N5 O2) (H2 O1)], 6.5H2 O'
_chemical_formula_moiety
'C22 H24 Br3 Cu2 N5 O2, C22 H26 Br3 Cu2 N5 O3, 6.5H2 O'
_chemical_formula_sum            'C44 H63 Br6 Cu4 N10 O11.5'
_chemical_formula_weight         1649.66
_chemical_name_systematic
;
Aquatribromido[\m-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-\
ylmethyl)ethylenediamine-<i>N</i>'-acetato]dicopper(II)--tribromido[\m-\
<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-\
<i>N</i>'-acetato]dicopper(II)--water (1/1/6.5)
;
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.087(3)
_cell_angle_beta                 94.380(3)
_cell_angle_gamma                90.486(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2516(9)
_cell_length_b                   15.0606(10)
_cell_length_c                   18.3213(14)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.37
_cell_volume                     2866.1(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.978
_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  0.077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11068
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    5.711
_exptl_absorpt_correction_T_max  0.429587
_exptl_absorpt_correction_T_min  0.302940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2012)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       needle
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0462P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                7261
_reflns_number_total             11068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3178sup1.cif
_cod_data_source_block           III_vCM14087twin5
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Adding full bibliography for 2020329--2020331.cif.

 Adding full bibliography for 2020329--2020331.cif.
;
_cod_original_formula_sum        'C44 H63 Br6 Cu4 N10 O11.50'
_cod_database_code               2020331
_cod_database_fobs_code          2020331
_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.763
_shelx_hkl_checksum              94730
_shelx_res_checksum              24213