An Unprecedentedly Huge Square-Grid Copper(II)-Organic Framework Material Built from a Bulky Pyrene-Derived Elongated Cross-Shaped Scaffold
Chen-Chuan Tsai; Tzuoo-Tsair Luo; Jen-Fu Yin; Hong-Cheu Lin; Kuang-Lieh Lu; Inorganic Chemistry 48 (2009) 8650–8652; doi:10.1021/ic900786b

data_4303146
_publ_section_title
;
An Unprecedentedly Huge Square-Grid Copper(II)-Organic Framework Material
Built from a Bulky Pyrene-Derived Elongated Cross-Shaped Scaffold
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8650
_journal_page_last               8652
_journal_paper_doi               10.1021/ic900786b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H38 Cu N4 O7'
_chemical_formula_sum            'C40 H38 Cu N4 O7'
_chemical_formula_weight         750.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 124.662(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2138(11)
_cell_length_b                   35.418(3)
_cell_length_c                   11.9728(10)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.84
_cell_volume                     6004.0(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1382
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22147
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                2603
_reflns_number_total             5162
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic900786b_si_002.cif
_cod_data_source_block           sqz_a7557
_cod_original_cell_volume        6004.0(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4303146