Structure and Magnetic Properties of a Honeycomb-like Copper(II) Complex Containing 4-Aminopyrimidine and Methoxide Bridges
Keita Osanai; Takayuki Ishida; Takashi Nogami; Chemistry Letters 34 (2005) 620–; doi:10.1246/cl.2005.620

data_8000045
_publ_section_title
;
 Structure and Magnetic Properties of a Honeycomb-like Copper(II)
 Complex Containing 4-Aminopyrimidine and Methoxide Bridges
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              620
_journal_paper_doi               10.1246/cl.2005.620
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C6 H12 Cu N4 O6 '
_chemical_formula_sum            'C6 H12 Cu N4 O6'
_chemical_formula_weight         299.73
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.463(6)
_cell_length_b                   24.463(6)
_cell_length_c                   10.063(4)
_cell_measurement_reflns_used    27894
_cell_measurement_temperature    90.
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.7
_cell_volume                     5215(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39304
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2754.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       764(68)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.960
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2665
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 3.2000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                2206
_reflns_number_total             2666
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_Hall     '- R 3'
_cod_original_sg_symbol_H-M      'R -3       '
_cod_original_formula_sum        'C6 H12 Cu N4 O6 '
_cod_database_code               8000045