Di-μ-perchlorato-bis(μ-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
Assey, Gervas E.; Yisgedu, Teshome; Gultneh, Yilma; Butcher, Ray J.; Tesema, Yohannes; Acta Crystallographica Section E 65 (2009) m1007–m1008; doi:10.1107/S1600536809029134

data_2222820
_publ_section_title
;Di-\m-perchlorato-bis(\m-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II)
 acetonitrile disolvate
;
_journal_coeditor_code           NG2609
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1007
_journal_page_last               m1008
_journal_paper_doi               10.1107/S1600536809029134
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C13 H13 N2 O)2 (Cl O4)2], 2C2 H3 N'
_chemical_formula_moiety         'C26 H26 Cl2 Cu2 N4 O10, 2(C2 H3 N)'
_chemical_formula_sum            'C30 H32 Cl2 Cu2 N6 O10'
_chemical_formula_weight         834.60
_chemical_name_systematic
;Di-\m-perchlorato-bis{\m-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II)
acetonitrile
 disolvate
;
_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                90.00
_cell_angle_beta                 102.665(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0285(4)
_cell_length_b                   9.4062(3)
_cell_length_c                   24.7097(10)
_cell_measurement_reflns_used    11642
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.6806
_cell_measurement_theta_min      4.6935
_cell_volume                     3634.8(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         4.70
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.289
_refine_diff_density_min         -2.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         14212
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+3.514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                8089
_reflns_number_total             14212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2609.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222820
_cod_database_fobs_code          2222820