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_4507804
_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            'C50 H30 B Cu F4 N8 O4'
_chemical_formula_weight         957.17
_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
_cell_angle_alpha                74.76(3)
_cell_angle_beta                 75.04(3)
_cell_angle_gamma                81.55(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6110(19)
_cell_length_b                   14.831(3)
_cell_length_c                   16.740(3)
_cell_measurement_reflns_used    10293
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      1.30
_cell_volume                     2216.2(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.977
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67800
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.8052
_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            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0887P)^2^+3.7788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                9118
_reflns_number_total             10293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400036x_si_001.cif
_cod_data_source_block           5a
_cod_original_cell_volume        2216.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507804