Tetra-μ-acetato-bis{[9-(pyrazin-2-yl)-9<i>H</i>-carbazole]copper(II)}
Li, Jin Min; Acta Crystallographica Section E 65 (2009) m932–; doi:10.1107/S160053680902710X

data_2222798
_publ_section_title
;
 Tetra-\m-acetato-bis{[9-(pyrazin-2-yl)-9<i>H</i>-carbazole]copper(II)}
;
_journal_coeditor_code           LH2859
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m932
_journal_paper_doi               10.1107/S160053680902710X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C16 H11 N3)2]'
_chemical_formula_moiety         'C40 H34 Cu2 N6 O8'
_chemical_formula_sum            'C40 H34 Cu2 N6 O8'
_chemical_formula_weight         853.81
_chemical_name_systematic
;
Tetra-\m-acetato-bis{[9-(pyrazin-2-yl)-9<i>H</i>-carbazole]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           SHELXL97
_cell_angle_alpha                83.002(2)
_cell_angle_beta                 86.756(2)
_cell_angle_gamma                72.533(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2608(12)
_cell_length_b                   9.7181(15)
_cell_length_c                   11.9688(18)
_cell_measurement_reflns_used    3057
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9755
_cell_measurement_theta_min      2.5855
_cell_volume                     909.5(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4972
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.114
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.8758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                3183
_reflns_number_total             3493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2859.cif
_cod_data_source_block           I
_cod_database_code               2222798
_cod_database_fobs_code          2222798