Two-Dimensional and Three-Dimensional Coordination Polymers of Hexakis(4-cyanophenyl)[3]radialene: The Role of Stoichiometry and Kinetics
Hollis, Courtney A.; Batten, Stuart R.; Sumby, Christopher J.; Crystal Growth & Design 13 (2013) 2350–; doi:10.1021/cg400036x

data_4507803
_publ_section_title
;
 Two-Dimensional and Three-Dimensional Coordination Polymers of
 Hexakis(4-cyanophenyl)[3]radialene: The Role of Stoichiometry and
 Kinetics
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2350
_journal_paper_doi               10.1021/cg400036x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C110 H90 Cu2 F12 N26 O28 P2'
_chemical_formula_weight         2641.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.653(5)
_cell_length_b                   23.737(4)
_cell_length_c                   51.930(10)
_cell_measurement_reflns_used    25220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      1.16
_cell_volume                     29156(10)
_computing_data_collection       Blu-Ice
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.659
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'Australian Synchrotron, Station MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1581
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            174567
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SADABS
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.2032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             10816
_exptl_crystal_size_max          1.6
_exptl_crystal_size_mid          1.3
_exptl_crystal_size_min          1.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         25220
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1336
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3397
_refine_ls_wR_factor_ref         0.3590
_reflns_number_gt                13060
_reflns_number_total             25220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400036x_si_001.cif
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4507803