A zwitterionic 1D/2D polymer co-crystal and its polymorphic sub-components: a highly selective sensing platform for HIV ds-DNA sequences.
Zhao, Hai-Qing; Yang, Shui-Ping; Ding, Ni-Ni; Qin, Liang; Qiu, Gui-Hua; Chen, Jin-Xiang; Zhang, Wen-Hua; Chen, Wen-Hua; Hor, T. S. Andy; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5092–5100; doi:10.1039/c5dt04410c

data_7038213
_publ_section_title
;
 A zwitterionic 1D/2D polymer co-crystal and its polymorphic
 sub-components: a highly selective sensing platform for HIV ds-DNA
 sequences.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5092
_journal_page_last               5100
_journal_paper_doi               10.1039/c5dt04410c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C38 H26 Cu N4 O8), C38 H26 Cu N4 O9'
_chemical_formula_sum            'C114 H78 Cu3 N12 O25'
_chemical_formula_weight         2206.50
_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
;
2015-08-24 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                82.577(2)
_cell_angle_beta                 86.380(2)
_cell_angle_gamma                82.999(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0094(10)
_cell_length_b                   13.6583(13)
_cell_length_c                   29.581(3)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.28
_cell_volume                     3578.5(6)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15720
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         0.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.7529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.757
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         15720
_refine_ls_number_restraints     983
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1226P)^2^+1.1730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                11319
_reflns_number_total             15720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04410c2.cif
_cod_data_source_block           Cpx4
_cod_depositor_comments
'Adding full bibliography for 7038210--7038213.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038213