New luminescent porous coordination polymers with an acylamide-decorated linker for anion recognition and reversible I2accommodation
Duan, Jingui; Zou, Changchang; Li, Qianqian; Jin, Wanqin; CrystEngComm 17 (2015) 8226–; doi:10.1039/C5CE01725D

data_7222139
_publ_section_title
;
 New luminescent porous coordination polymers with an acylamide-decorated
 linker for anion recognition and reversible I2accommodation
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8226
_journal_paper_doi               10.1039/C5CE01725D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C64 H40 N4 Nd4 O32'
_chemical_formula_weight         1953.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.039(2)
_cell_angle_beta                 74.929(3)
_cell_angle_gamma                74.441(2)
_cell_formula_units_Z            2
_cell_length_a                   14.331(2)
_cell_length_b                   23.7137(15)
_cell_length_c                   25.4868(14)
_cell_measurement_temperature    291(2)
_cell_volume                     8057.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43402
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.7799
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlike
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    multi-scan
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         30704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0573P)^2^+0.0162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                20091
_reflns_number_total             30704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01725d2.cif
_cod_data_source_block           2100610a_0m
_cod_depositor_comments
'Adding full bibliography for 7222137--7222139.cif.'
_cod_original_cell_volume        8056.8(14)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7222139