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_4336357
_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            'C43 H30 Cu2 N7 O17'
_chemical_formula_weight         1043.82
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.563(3)
_cell_length_b                   34.392(7)
_cell_length_c                   19.462(4)
_cell_measurement_reflns_used    9485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6643
_cell_measurement_theta_min      2.6380
_cell_volume                     9549(4)
_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 0.810
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_Laue_measured_fraction_full 0.810
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63311
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.499
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.726
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         14005
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1247
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             14005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401924d_si_003_2.cif
_cod_data_source_block           PCP2
_cod_original_cell_volume        9549(3)
_cod_database_code               4336357
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.981