Crystal structure of bis(μ~2~-tetrabromophthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^)bis[aqua(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Tobón-Trujillo, Luis Manuel; Villanueva-Sánchez, Luis Felipe; Martínez-Otero, Diego; Dorazco-González, Alejandro; Acta Crystallographica Section E 71 (2015) m171–m172; doi:10.1107/S2056989015015194

data_2241037
_publ_section_title
;
 Crystal structure of
 bis(\m~2~-tetrabromophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^)bis[aqua(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m171
_journal_page_last               m172
_journal_paper_doi               10.1107/S2056989015015194
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C8 Br4 O4)2 (C6 H16 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H36 Br8 Cu2 N4 O10'
_chemical_formula_sum            'C28 H36 Br8 Cu2 N4 O10'
_chemical_formula_weight         1354.97
_chemical_name_systematic
Bis(\m~2~-tetrabromophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^)bis[aqua(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')copper(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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.4910(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0961(2)
_cell_length_b                   9.2281(2)
_cell_length_c                   24.4026(7)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.36
_cell_volume                     2038.95(9)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17394
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    8.937
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_description       prism
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3739
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+2.4857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                3547
_reflns_number_total             3739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5866sup1.cf
_cod_data_source_block           I
_cod_database_code               2241037
_cod_database_fobs_code          2241037
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.521
_shelx_hkl_checksum              89108
_shelx_res_checksum              31067
_shelxl_version_number           2.013