Framework Control by a Metalloligand Having Multicoordination Ability: New Synthetic Approach for Crystal Structures and Magnetic Properties
Shin-ichiro Noro; Hitoshi Miyasaka; Susumu Kitagawa; Tatsuo Wada; Takashi Okubo; Masahiro Yamashita; Tadaoki Mitani; Inorganic Chemistry 44 (2005) 133–146; doi:10.1021/ic049550e

data_4308355
_publ_section_title
;
Framework Control by a Metalloligand Having Multicoordination Ability:
New Synthetic Approach for Crystal Structures and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              133
_journal_page_last               146
_journal_paper_doi               10.1021/ic049550e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C14 H12 Cu N2 O10 '
_chemical_formula_sum            'C14 H12 Cu N2 O10'
_chemical_formula_weight         431.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.41(4)
_cell_angle_beta                 94.74(4)
_cell_angle_gamma                73.69(5)
_cell_formula_units_Z            2
_cell_length_a                   10.146(6)
_cell_length_b                   11.319(6)
_cell_length_c                   7.218(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     788.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 1.0014
_diffrn_measured_fraction_theta_max 1.0014
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3832
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.21
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3593
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0068
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                3049
_reflns_number_total             3625
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049550esi20040911_012744.cif
_cod_data_source_block           '[Cu(24pydca)2(H2O)2]'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C14 H12 Cu N2 O10 '
_cod_database_code               4308355