μ-Bromido-bis{μ-2,2'-[4,7-diazadecane-1,10-diylbis(nitrilomethanylylidene)]diphenolato}tricopper(II) bromide dimethylformamide disolvate
Assey, Gervas; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 67 (2011) m1197–m1198; doi:10.1107/S160053681103090X

data_2231406
_publ_section_title
;
 \m-Bromido-bis{\m-2,2'-[4,7-diazadecane-1,10-diylbis(nitrilomethanylylidene)]diphenolato}tricopper(II)
 bromide dimethylformamide disolvate
;
_journal_coeditor_code           BT5585
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1197
_journal_page_last               m1198
_journal_paper_doi               10.1107/S160053681103090X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu3 Br (C22 H28 N4 O2)2] Br, 2C3 H7 N O'
_chemical_formula_moiety         'C47 H63 Br Cu3 N9 O5 +, Br -, C3 H7 N O'
_chemical_formula_sum            'C50 H70 Br2 Cu3 N10 O6'
_chemical_formula_weight         1257.60
_chemical_name_systematic
;
\m-Bromido-bis{\m-2,2'-[4,7-diazadecane-1,10-
diylbis(nitrilomethanylylidene)]diphenolato}tricopper(II) bromide
dimethylformamide disolvate
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.7450(2)
_cell_length_b                   18.7450(2)
_cell_length_c                   28.2531(5)
_cell_measurement_reflns_used    28991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.7585
_cell_measurement_theta_min      4.5695
_cell_volume                     8597.4(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95983
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'dark green-brown'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3870
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_platon_squeeze_details
;
;
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details 'Flack (1983), 5710 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         11660
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                8463
_reflns_number_total             11660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5585.cif
_cod_data_source_block           I
_cod_database_code               2231406
_cod_database_fobs_code          2231406