Transformation from a 2D Stacked Layer to 3D Interpenetrated Framework by Changing the Spacer Functionality: Synthesis, Structure, Adsorption, and Magnetic Properties
Tapas Kumar Maji; Masaaki Ohba; Susumu Kitagawa; Inorganic Chemistry 44 (2005) 9225–9231; doi:10.1021/ic050835g

data_4310159
_publ_section_title
;
Transformation from a 2D Stacked Layer to 3D Interpenetrated Framework by
Changing the Spacer Functionality: Synthesis, Structure, Adsorption, and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9225
_journal_page_last               9231
_journal_paper_doi               10.1021/ic050835g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H24 Cu N3 O5'
_chemical_formula_weight         570.08
_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                85.25(9)
_cell_angle_beta                 82.59(6)
_cell_angle_gamma                60.37(5)
_cell_formula_units_Z            2
_cell_length_a                   10.613(4)
_cell_length_b                   10.828(10)
_cell_length_c                   13.333(9)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    283.2
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.6
_cell_volume                     1320.4(17)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.7774
_diffrn_measured_fraction_theta_max 0.7774
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10810
_diffrn_reflns_theta_full        30.94
_diffrn_reflns_theta_max         30.94
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5879
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5879
_reflns_number_total             6508
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050835gsi20050907_091252_2.cif
_cod_data_source_block           '_Cu_nap24dc_bpe2'
_cod_original_cell_volume        1320(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H24 Cu N3 O5 '
_cod_database_code               4310159