Tetrakis(μ~2~-2,2-dimethylpropanoato-κ^2^<i>O</i>,<i>O</i>')bis[(pyridine-κ<i>N</i>)copper(II)]: a monoclinic polymorph
Ozair, Lailatun Nazirah; Abdullah, Norbani; Khaledi, Hamid; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m589–m590; doi:10.1107/S1600536810015060

data_2225877
_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)]:
 a monoclinic polymorph
;
_journal_coeditor_code           HB5416
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m589
_journal_page_last               m590
_journal_paper_doi               10.1107/S1600536810015060
_journal_volume                  66
_journal_year                    2010
_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         689.80
_chemical_name_systematic
;
Tetrakis(\m~2~-2,2-dimethylpropanoato-\k^2^<i>O</i>,<i>O</i>')bis[(pyridine-
\k<i>N</i>)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 104.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4758(6)
_cell_length_b                   20.0192(12)
_cell_length_c                   18.6136(10)
_cell_measurement_reflns_used    6465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.2
_cell_volume                     3418.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.060
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28775
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.058
_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^)+(0.0532P)^2^+12.7516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                5583
_reflns_number_total             7077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5416.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225877
_cod_database_fobs_code          2225877