Charge density investigations on [2,2]-paracyclophane – in data we trust
Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar; Acta Crystallographica Section B 71 (2015) –; doi:10.1107/S2052520614026080

data_2106001
_publ_section_title
;
 Charge density investigations on [2,2]-paracyclophane -- in data we trust
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520614026080
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C16 H16'
_chemical_formula_sum            'C16 H16'
_chemical_formula_weight         208.29
_chemical_name_common            paracyclophane
_chemical_name_systematic
;
[2,2]-Paracyclophane
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '02-Oct-10 T16:28:41-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.66480(10)
_cell_length_b                   7.66480(10)
_cell_length_c                   9.1858(2)
_cell_measurement_temperature    35
_cell_volume                     539.658(15)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       ApexII
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/4'
_diffrn_ambient_temperature      35(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ApexII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3936
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        13.660
_diffrn_reflns_theta_max         27.235
_diffrn_reflns_theta_min         1.916
_diffrn_source                   '15-ID-B, APS'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/2,Sheldrick
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.804
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.016
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.02 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.035
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3418
_reflns_number_total             3544
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {e70e0e31-00aa-4cd7-b729-576da7cf4700}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            bm5068sup1.cif
_cod_data_source_block           aps2
_cod_database_code               2106001
_cod_database_fobs_code          2106001