Di-μ-chlorido-bis[(2-{(<i>E</i>)-[(2,3-dihydroxypropyl)imino]methyl}phenolato)copper(II)] methanol monosolvate
Li, Yong; Acta Crystallographica Section E 67 (2011) m1539–; doi:10.1107/S1600536811041481

data_2232250
_publ_section_title
;
 Di-\m-chlorido-bis[(2-{(<i>E</i>)-[(2,3-dihydroxypropyl)imino]methyl}phenolato)copper(II)]
 methanol monosolvate
;
_journal_coeditor_code           GK2407
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1539
_journal_paper_doi               10.1107/S1600536811041481
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 Cl2 (C10 H12 N O3)2], C H4 O'
_chemical_formula_moiety         'C20 H24 Cl2 Cu2 N2 O6, C H4 O'
_chemical_formula_sum            'C21 H28 Cl2 Cu2 N2 O7'
_chemical_formula_weight         618.43
_chemical_name_systematic
;
Di-\m-chlorido-bis[(2-{(<i>E</i>)-[(2,3-
dihydroxypropyl)imino]methyl}phenolato)copper(II)] methanol monosolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.490(3)
_cell_length_b                   15.252(3)
_cell_length_c                   19.951(4)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.13
_cell_volume                     4713.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25866
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0330P)^2^+12.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                3727
_reflns_number_total             4151
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2407.cif
_cod_data_source_block           I
_cod_original_cell_volume        4713.6(16)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               2232250
_cod_database_fobs_code          2232250