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_7702807
_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         'C36 H44 Cu2 N6 O11 '
_chemical_formula_sum            'C36 H48 Cu2 N6 O11'
_chemical_formula_weight         867.90
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.438(10)
_cell_length_b                   19.620(10)
_cell_length_c                   17.301(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.6
_cell_volume                     7616(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material  'teXsan for Windows version 1.06 '
_computing_structure_refinement  'teXsan for Windows version 1.06 '
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       'w-2  q'
_diffrn_orient_matrix_UB_11      -0.04207
_diffrn_orient_matrix_UB_12      0.01508
_diffrn_orient_matrix_UB_13      -0.00843
_diffrn_orient_matrix_UB_21      0.01321
_diffrn_orient_matrix_UB_22      0.04867
_diffrn_orient_matrix_UB_23      0.00094
_diffrn_orient_matrix_UB_31      0.00644
_diffrn_orient_matrix_UB_32      -0.00141
_diffrn_orient_matrix_UB_33      -0.05717
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.105
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6983
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   'omega scans'
_exptl_absorpt_process_details   'North,Phillips & Matthews, 1968'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3616.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.469
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[ s^2^(Fo) + 0.00181&#x00A6;Fo&#x00A6;^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1080
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                5305
_reflns_number_total             6983
_reflns_threshold_expression     'I>0.85 s(I)'
_cod_data_source_file            b201741e.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7618(6)
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C36 H48 Cu2 N6 O11 '
_cod_database_code               7702807