Structures and strain energies of small [n]metacyclophanes
van Eis, Maurice J.; de Wolf, Willem H.; Bickelhaupt, Friedrich; Boese, Roland; Journal of the Chemical Society, Perkin Transactions 2  (2000) 793–; doi:10.1039/a907863k

data_7213192
_publ_contact_author
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         Prof. Dr. Boese, Roland
         Institut f\"ur Anorganische Chemie der
         Universit\"at-GH Essen            
         Universit\"atsstr. 3-5                                              
         D-45117 Essen, Germany                                              
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_publ_section_title
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 Structures and strain energies of small [n]metacyclophanes
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              793
_journal_paper_doi               10.1039/a907863k
_journal_year                    2000
_chemical_formula_sum            'C12 H14 Cl2'
_chemical_formula_weight         229.13
_chemical_name_systematic
; 
  10,12-dichlorobicyclo[6.3.1]dodeca-1(12),8,10-triene  
;
_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                111.422(14)
_cell_angle_beta                 92.306(14)
_cell_angle_gamma                95.988(14)
_cell_formula_units_Z            4
_cell_length_a                   8.9226(14)
_cell_length_b                   11.207(2)
_cell_length_c                   12.067(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1113.2(3)
_computing_cell_refinement       'Siemens P3-PC diffractometer program V.4.24'
_computing_data_collection       'Siemens P3-PC diffractometer program V.4.24'
_computing_data_reduction        'Siemens XDISK V.4.20.2 1991 PC'
_computing_molecular_graphics    'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_publication_material  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_refinement  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_solution    'SIEMENS SHELXTL - Ver. 5.03, 1994'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nicolet R3m/V four circle diffractometer'
_diffrn_measurement_method       'Wyckoff scan mode'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3042
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.82
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             480
_exptl_crystal_size_max          '0.3 diameter'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0025(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment
;
 Riding model on idealized geometrics 
 6with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom 
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2536
_reflns_number_total             2874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907863ksup1.cif
_cod_data_source_block           phacl2r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213192