Crystal structures of fluorinated aryl biscarbonates and a biscarbamate: a counterpoise between weak intermolecular interactions and molecular symmetry
Dikundwar, Amol G.; Venkateswarlu, Ch.; Piltz, Ross O.; Chandrasekaran, Srinivasan; Guru Row, Tayur N.; CrystEngComm 13 (2011) 1531–; doi:10.1039/c0ce00537a

data_7205429
_publ_section_title
;
 Crystal structures of fluorinated aryl biscarbonates and a
 biscarbamate: a counterpoise between weak intermolecular interactions
 and molecular symmetry
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1531
_journal_paper_doi               10.1039/c0ce00537a
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H4 F10 O6'
_chemical_formula_sum            'C18 H4 F10 O6'
_chemical_formula_weight         506.21
_chemical_name_systematic
;
But-2-yne-1,4-diyl bis(2,3,4,5,6-pentafluorophenylcarbonate)
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   located
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3233(5)
_cell_length_b                   9.9385(4)
_cell_length_c                   10.9883(4)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      4.66
_cell_volume                     1782.62(11)
_computing_cell_refinement       'X-term LAUEGEN'
_computing_data_collection       'X-term LAUEGEN'
_computing_data_reduction        'X-term LAUEGEN'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.572
_diffrn_measured_fraction_theta_max 0.572
_diffrn_measurement_device_type  'KOALA-Laue diffractometer'
_diffrn_measurement_method
'Laue patterns recorded from stationary crystal'
_diffrn_radiation_monochromator  nonmonochrmatic
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'OPAL Uranium Reactor'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6192
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         4.66
_diffrn_standards_decay_%        'not detemined'
_diffrn_standards_interval_count '10 degrees'
_diffrn_standards_interval_time  '60 minutes per frame'
_diffrn_standards_number         '14 frames'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          1.24
_exptl_crystal_size_min          1.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         870
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0229P)^2^+7.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                789
_reflns_number_total             870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00537A.TXT
_cod_data_source_block           venia
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_diffrn_radiation_probe' value 'Neutron' changed to
'neutron' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7205429