In Situ Generation of Functionality in a Reactive Haloalkane-Based Ligand for the Design of New Porous Coordination Polymers
Prakash Kanoo; Ryotaro Matsuda; Hiroshi Sato; Liangchun Li; Hyung Joon Jeon; Susumu Kitagawa; Inorganic Chemistry 52 (2013) 10735–10737; doi:10.1021/ic401924d

data_4336356
_publ_section_title
;
 In Situ Generation of Functionality in a Reactive Haloalkane-Based Ligand
 for the Design of New Porous Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10735
_journal_page_last               10737
_journal_paper_doi               10.1021/ic401924d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C9 H5 Cu O7'
_chemical_formula_weight         288.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.268(3)
_cell_length_b                   18.268(3)
_cell_length_c                   30.195(6)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.6618
_cell_volume                     8727(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11605
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.662
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1532P)^2^+13.8583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2083
_reflns_number_total             2435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401924d_si_003_1.cif
_cod_data_source_block           PCP1
_cod_database_code               4336356
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.956