Bis{μ-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(4-methylbenzoato)dicopper(II) dihydrate
Kirillov, Alexander M.; Haukka, Matti; Kopylovich, Maximilian N.; Pombeiro, Armando J. L.; Acta Crystallographica Section E 63 (2007) m526–m528; doi:10.1107/S1600536807001687

data_2212036
_publ_section_title
;Bis{\m-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(4-methylbenzoato)dicopper(II)
 dihydrate
;
_journal_coeditor_code           BI2138
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m526
_journal_page_last               m528
_journal_paper_doi               10.1107/S1600536807001687
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C8 H7 O2)2 (C6 H14 N O3)2], 2H2 O'
_chemical_formula_moiety         'C28 H42 Cu2 N2 O10, 2(H2 O)'
_chemical_formula_sum            'C28 H46 Cu2 N2 O12'
_chemical_formula_weight         729.75
_chemical_name_systematic
;Bis{\m-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(4-methylbenzoato)dicopper(II)
dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.422(3)
_cell_angle_beta                 87.976(4)
_cell_angle_gamma                70.805(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5137(5)
_cell_length_b                   7.9384(5)
_cell_length_c                   14.3761(10)
_cell_measurement_reflns_used    19611
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     782.69(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12377
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XPREP; Bruker, 2005)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0307P)^2^+0.6222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2743
_reflns_number_total             3429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2138.cif
_cod_data_source_block           I
_cod_database_code               2212036
_cod_database_fobs_code          2212036