Antiferromagnetism induced by successive protonation of terminal phenol groups of a bis(μ-phenoxide)-bridged dicopper(II,II) complex
Saimiya, Hiromi; Sunatsuki, Yukinari; Kojima, Masaaki; Kashino, Setsuo; Kambe, Takashi; Hirotsu, Masakazu; Akashi, Haruo; Nakajima, Kiyohiko; Tokii, Tadashi; Journal of the Chemical Society, Dalton Transactions  (2002) 3737–3742; doi:10.1039/B201741E

data_7702809
_publ_section_title
;
 Antiferromagnetism induced by successive protonation of terminal phenol
 groups of a bis(\m-phenoxide)-bridged dicopper(II,II) complex
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3737
_journal_page_last               3742
_journal_paper_doi               10.1039/B201741E
_journal_year                    2002
_chemical_formula_moiety         '[Cu2(L)(HL)]ClO4.CH3OH.H2O '
_chemical_formula_sum            'C74 H102 Cl2 Cu4 N8 O20'
_chemical_formula_weight         1748.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2002-02-05
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 101.7114(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.012(1)
_cell_length_b                   17.596(1)
_cell_length_c                   26.692(2)
_cell_measurement_reflns_used    27119
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     7823.7(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8707
_diffrn_measured_fraction_theta_max 0.8721
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32725
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.95
_refine_diff_density_min         -3.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15658
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.002Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                9496
_reflns_number_total             16152
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b201741e.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        7824.0(8)
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C74 H102 Cl2 Cu4 N8 O20 '
_cod_database_code               7702809