Tetrakis(μ~2~-2,2-dimethylpropanoato-κ^2^<i>O</i>,<i>O</i>')bis[(pyridine-κ<i>N</i>)copper(II)]
Blewett, Gavin; Esterhuysen, Catharine; Bredenkamp, Martin W.; Koch, Klaus R.; Acta Crystallographica Section E 62 (2006) m420–m422; doi:10.1107/S1600536806003217

data_2208333
_publ_section_title
Tetrakis(\m~2~-2,2-dimethylpropanoato-\k^2^<i>O</i>,<i>O</i>')bis[(pyridine-\k<i>N</i>)copper(II)]
_journal_coeditor_code           HB6318
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m420
_journal_page_last               m422
_journal_paper_doi               10.1107/S1600536806003217
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C5 H9 O2)4 (C5 H5 N)2]'
_chemical_formula_moiety         'C30 H46 Cu2 N2 O8'
_chemical_formula_sum            'C30 H46 Cu2 N2 O8'
_chemical_formula_weight         689.77
_chemical_name_common            GB377
_chemical_name_systematic
;
Tetrakis(\m~2~-2,2-dimethylpropanoato-\k^2^O,O')bis[(pyridine-\kN)copper(II)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                61.520(3)
_cell_angle_beta                 72.495(3)
_cell_angle_gamma                84.200(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7378(19)
_cell_length_b                   10.0428(19)
_cell_length_c                   10.435(2)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.20
_cell_volume                     854.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  X-SEED
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7897
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995; Sheldrick, 2002)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                2568
_reflns_number_total             3317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6318.cif
_cod_data_source_block           I
_cod_original_cell_volume        854.3(3)
_cod_database_code               2208333
_cod_database_fobs_code          2208333