Three novel 3D metal‒organic frameworks with a 1D ladder, tube or chain as assembly units
He, Haiyan; Dai, Fangna; Xie, Aiping; Tong, Xin; Sun, Daofeng; CrystEngComm 10 (2008) 1429–; doi:10.1039/b808373h

data_7202252
_publ_section_title
;
 Three novel 3D metal--organic frameworks with a 1D ladder, tube or
 chain as assembly units
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1429
_journal_paper_doi               10.1039/b808373h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C22 H18 Cu1.5 N2 O7.5'
_chemical_formula_weight         525.69
_chemical_name_common            none
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 99.469(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8020(17)
_cell_length_b                   8.5577(8)
_cell_length_c                   16.0542(16)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.47
_cell_measurement_theta_min      2.57
_cell_volume                     2548.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2301
_diffrn_reflns_av_sigmaI/netI    0.2380
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20774
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                1786
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808373h.txt
_cod_data_source_block           071204a
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C22 H18 Cu1.50 N2 O7.50'
_cod_database_code               7202252