Do perfluoroarene⋯arene and C–H⋯F interactions make a difference to the structures of 4,2′:6′,4′′-terpyridine-based coordination polymers?
Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A.; Crochet, Aurélien; Batten, Stuart R.; CrystEngComm 15 (2013) 10068–; doi:10.1039/c3ce41384e

data_7211356
_publ_section_title
;
 Do perfluoroarene&#x22EF;arene and C--H&#x22EF;F interactions make a
 difference to the structures of
 4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-terpyridine-based coordination
 polymers?
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10068
_journal_paper_doi               10.1039/c3ce41384e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C27 H14 F5 N3'
_chemical_formula_sum            'C27 H14 F5 N3'
_chemical_formula_weight         475.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.054(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6918(11)
_cell_length_b                   17.4451(17)
_cell_length_c                   10.9674(11)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      4.05
_cell_volume                     2034.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15280
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         4.871
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       Block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
; 
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0517P)^2^+0.4955P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                3414
_reflns_number_total             3453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41384e.txt
_cod_data_source_block           3s
_cod_database_code               7211356
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-2
_shelx_res_checksum              23641
_shelx_hkl_checksum              50982