New Interpenetrated Copper Coordination Polymer Frameworks having Porous Properties
Kanoo, Prakash; Matsuda, Ryotaro; Higuchi, Masakazu; Kitagawa, Susumu; Maji, Tapas Kumar; Chemistry of Materials 21 (2009) 5860–; doi:10.1021/cm9025683

data_4001075
_publ_section_title
;
 New Interpenetrated Copper Coordination Polymer Frameworks having Porous
 Properties
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5860
_journal_paper_doi               10.1021/cm9025683
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C34 H20 Cu2 N2 O8, C17 H10 Cu N O4'
_chemical_formula_sum            'C51 H30 Cu3 N3 O12'
_chemical_formula_weight         1067.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.22(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.250(10)
_cell_length_b                   19.467(9)
_cell_length_c                   14.031(12)
_cell_measurement_temperature    233(2)
_cell_volume                     4692(5)
_computing_cell_refinement       Rigaku
_computing_data_collection       'Rigaku Mercury diffractometer'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10299
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8268
_reflns_number_total             10299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9025683_si_002.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4001075