μ-1,4-Bis(pyridin-4-ylmethyl)piperazine-κ^2^<i>N</i>:<i>N</i>'-bis[aquabis(3-bromo-5-carboxybenzoato-κ<i>O</i>^1^)copper(II)]
Meyer, Jodi L.; LaDuca, Robert L.; Acta Crystallographica Section E 68 (2012) m155–; doi:10.1107/S1600536812000979

data_2233550
_publ_section_title
;
 \m-1,4-Bis(pyridin-4-ylmethyl)piperazine-\k^2^<i>N</i>:<i>N</i>'-bis[aquabis(3-bromo-5-carboxybenzoato-\k<i>O</i>^1^)copper(II)]
;
_journal_coeditor_code           LH5391
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m155
_journal_paper_doi               10.1107/S1600536812000979
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C8 H4 Br O4)4 (C16 H20 N4) (H2 O)2]'
_chemical_formula_moiety         'C48 H40 Br4 Cu2 N4 O18'
_chemical_formula_sum            'C48 H40 Br4 Cu2 N4 O18'
_chemical_formula_weight         1407.56
_chemical_name_systematic
;
\m-1,4-Bis(pyridin-4-ylmethyl)piperazine-\k^2^<i>N</i>:<i>N</i>'-
bis[aquabis(3-bromo-5-carboxybenzoato-\k<i>O</i>^1^)copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.458(3)
_cell_angle_beta                 86.358(4)
_cell_angle_gamma                72.908(3)
_cell_formula_units_Z            1
_cell_length_a                   7.136(2)
_cell_length_b                   11.925(4)
_cell_length_c                   16.577(5)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.51
_cell_volume                     1298.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT  (Bruker, 2006)'
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.6736
_exptl_absorpt_correction_T_min  0.3196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+2.2722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4142
_reflns_number_total             4723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5391.cif
_cod_data_source_block           I
_cod_original_cell_volume        1299.0(7)
_cod_database_code               2233550
_cod_database_fobs_code          2233550