Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis[(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)]
van Wyk, Juanita; Omondi, Bernard; Darkwa, James; Acta Crystallographica Section E 67 (2011) m1299–; doi:10.1107/S1600536811032600

data_2231537
_publ_section_title
;
 Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis[(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)]
;
_journal_coeditor_code           HG5077
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1299
_journal_paper_doi               10.1107/S1600536811032600
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C5 H8 N2)2]'
_chemical_formula_moiety         'C18 H28 Cu2 N4 O8'
_chemical_formula_sum            'C18 H28 Cu2 N4 O8'
_chemical_formula_weight         555.52
_chemical_name_systematic
;
Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis[(3,5-
dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)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
_cell_angle_alpha                61.5710(10)
_cell_angle_beta                 87.4490(10)
_cell_angle_gamma                82.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1125(4)
_cell_length_b                   13.6429(7)
_cell_length_c                   13.7755(7)
_cell_measurement_reflns_used    17682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.53
_cell_volume                     1328.55(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005), ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17190
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL mo_10bo_jvw1b_0m in P-1
CELL    8.1125   13.6429   13.7755     61.57     87.45     82.35
SPGR P-1
C101 0.838 0.966 0.011 !       3.61 eA-3
C102 0.902 0.933 0.031 !       3.18 eA-3
C103 0.157 0.853 0.052 !       2.25 eA-3
C104 1.006 0.844 0.066 !       2.14 eA-3
C105 0.252 0.917 0.033 !       2.00 eA-3
C106 0.661 0.031 0.028 !       1.44 eA-3
Q107 0.863 0.880 0.143 !       1.35 eA-3
Q108 0.600 0.034 0.129 !       1.33 eA-3
Q109 0.796 0.868 0.248 !       1.30 eA-3
Q110 0.407 0.072 0.481 !       1.16 eA-3
C111 0.348 0.998 0.013 !       0.84 eA-3
Q112 0.618 0.843 0.612 !       0.60 eA-3
Q113 0.465 0.509 0.532 !       0.60 eA-3
Q114 0.662 0.988 0.198 !       0.58 eA-3
;
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.7634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5934
_reflns_number_total             6578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5077.cif
_cod_data_source_block           I
_cod_database_code               2231537
_cod_database_fobs_code          2231537