#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003039
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     895
_journal_page_last     906
_chemical_name_systematic
;
3'-chloroformyl-2,4,6-triisopropylbenzophenone
;
_chemical_formula_moiety     'C23 H27 Cl1 O2'
_chemical_formula_sum            'C23 H27 Cl O2'
_[local]_cod_chemical_formula_sum_orig 'C23 H27 Cl1 O2'
_chemical_formula_structural     ?
_chemical_formula_weight     370.92
_symmetry_cell_setting     'Monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c        '
loop_
    _symmetry_equiv_pos_as_xyz
    +X,+Y,+Z
    -X,-Y,-Z
    -X,+Y+0.5,-Z+0.5
    +X,-Y+0.5,+Z+0.5
_cell_length_a     10.915(2)
_cell_length_b     17.606(2)
_cell_length_c     11.6290(10)
_cell_angle_alpha     90.00
_cell_angle_beta     108.490(10)
_cell_angle_gamma     90.00
_cell_volume     2119.4(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     15
_cell_measurement_temperature     293
_exptl_crystal_description     'Prism'
_exptl_crystal_colour     'Colourless'
_exptl_crystal_size_max     0.6
_exptl_crystal_size_mid     0.5
_exptl_crystal_size_min     0.4
_exptl_crystal_density_diffrn     1.163
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     792
_exptl_absorpt_coefficient_mu     0.193
_exptl_absorpt_correction_type     'integration'
_exptl_absorpt_process_details
;(Coppens, Leiserowitz & Rabinovich, 1965)
;
_exptl_absorpt_correction_T_min     0.781
_exptl_absorpt_correction_T_max     0.847
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Rigaku AFC-5'
_diffrn_measurement_method     \q-2\q
_diffrn_reflns_number     3932
_diffrn_reflns_av_R_equivalents     0.016
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_decay_%     0
_reflns_number_total     3728
_reflns_number_observed     2353
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.074
_refine_ls_wR_factor_obs     0.073
_refine_ls_goodness_of_fit_obs     1.32
_refine_ls_number_reflns     2353
_refine_ls_number_parameters     235
_refine_ls_hydrogen_treatment     'H atoms riding'
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.0009F^2^]'
_refine_ls_shift/esd_max     0.002
_refine_ls_shift/esd_mean     0.0005
_refine_diff_density_max     0.21
_refine_diff_density_min     -0.42
_refine_ls_extinction_method     'None'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_atom_type_scat_source     'International Tables Vol.IV(1974)'
_computing_data_collection
; AFC/MSC Diffractometer Control System
;
_computing_cell_refinement
; AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_reduction
; CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_occupancy
    Cl1 0.15040(10)
                  -0.09810(5) 0.42140(10)
                                        0.1180(5) Uij 1.000
    O2 0.1664(2) 0.18410(10)
                           0.3863(2) 0.0860(10)
                                              Uij 1.000
    O3 0.1791(3) -0.13840(10)
                            0.6368(3) 0.1160(10)
                                               Uij 1.000
    C4 0.1461(3) 0.3258(2) 0.5587(2) 0.0540(10)
                                              Uij 1.000
    C5 0.1883(3) 0.3957(2) 0.6088(3) 0.0630(10)
                                              Uij 1.000
    C6 0.3166(3) 0.4156(2) 0.6457(3) 0.0640(10)
                                              Uij 1.000
    C7 0.4063(3) 0.3635(2) 0.6305(3) 0.0650(10)
                                              Uij 1.000
    C8 0.3693(3) 0.2915(2) 0.5832(2) 0.0520(10)
                                              Uij 1.000
    C9 0.2390(3) 0.2735(2) 0.5475(2) 0.0520(10)
                                              Uij 1.000
    C10 0.1963(3) 0.1961(2) 0.4948(2) 0.0560(10)
                                               Uij 1.000
    C11 0.1948(2) 0.1326(2) 0.5792(2) 0.0510(10)
                                               Uij 1.000
    C12 0.1801(2) 0.0587(2) 0.5363(2) 0.0540(10)
                                               Uij 1.000
    C13 0.1819(3) -0.0017(2) 0.6131(3) 0.0610(10)
                                                Uij 1.000
    C14 0.1968(3) 0.0123(2) 0.7353(3) 0.0720(10)
                                               Uij 1.000
    C15 0.2117(3) 0.0853(2) 0.7787(3) 0.0740(10)
                                               Uij 1.000
    C16 0.2101(3) 0.1462(2) 0.7015(3) 0.0650(10)
                                               Uij 1.000
    C17 0.0033(3) 0.3062(2) 0.5171(3) 0.0670(10)
                                               Uij 1.000
    C18 -0.0605(3) 0.3349(3) 0.3879(3) 0.100(2) Uij 1.000
    C19 -0.0681(3) 0.3347(3) 0.5997(3) 0.119(2) Uij 1.000
    C20 0.3587(4) 0.4931(2) 0.7018(3) 0.097(2) Uij 1.000
    C21 0.4382(4) 0.4878(2) 0.8327(4) 0.126(2) Uij 1.000
    C22 0.4119(5) 0.5423(2) 0.6262(4) 0.157(3) Uij 1.000
    C23 0.4680(3) 0.2336(2) 0.5677(3) 0.0660(10)
                                               Uij 1.000
    C24 0.5968(3) 0.2370(2) 0.6671(3) 0.101(2) Uij 1.000
    C25 0.4897(4) 0.2425(3) 0.4462(3) 0.119(2) Uij 1.000
    C26 0.1721(3) -0.0823(2) 0.5749(3) 0.092(2) Uij 1.000
    H5 0.12600 0.43170 0.61800 0.10 Uiso 1.000
    H7 0.49590 0.37740 0.65390 0.10 Uiso 1.000
    H12 0.16790 0.04900 0.45220 0.10 Uiso 1.000
    H14 0.19590 -0.02960 0.78790 0.10 Uiso 1.000
    H15 0.22280 0.09430 0.86280 0.10 Uiso 1.000
    H16 0.22030 0.19740 0.73170 0.10 Uiso 1.000
    H17 -0.00610 0.25210 0.51810 0.15 Uiso 1.000
    H18A -0.15050 0.32190 0.36160 0.15 Uiso 1.000
    H18B -0.01940 0.31260 0.33430 0.15 Uiso 1.000
    H18C -0.05110 0.38910 0.38690 0.15 Uiso 1.000
    H19A -0.15810 0.32160 0.57340 0.15 Uiso 1.000
    H19B -0.06050 0.38900 0.60330 0.15 Uiso 1.000
    H19C -0.02870 0.31420 0.67940 0.15 Uiso 1.000
    H20 0.28300 0.52210 0.69760 0.15 Uiso 1.000
    H21A 0.46370 0.53680 0.86840 0.15 Uiso 1.000
    H21B 0.51390 0.45880 0.83690 0.15 Uiso 1.000
    H21C 0.39020 0.46180 0.87690 0.15 Uiso 1.000
    H22A 0.43740 0.59130 0.66200 0.15 Uiso 1.000
    H22B 0.34840 0.54870 0.54790 0.15 Uiso 1.000
    H22C 0.48590 0.51690 0.61670 0.15 Uiso 1.000
    H23 0.43400 0.18360 0.57080 0.15 Uiso 1.000
    H24A 0.65770 0.20010 0.65770 0.15 Uiso 1.000
    H24B 0.58460 0.22980 0.74460 0.15 Uiso 1.000
    H24C 0.63070 0.28700 0.66400 0.15 Uiso 1.000
    H25A 0.55060 0.20560 0.43680 0.15 Uiso 1.000
    H25B 0.52220 0.29270 0.44150 0.15 Uiso 1.000
    H25C 0.40910 0.23630 0.38250 0.15 Uiso 1.000
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cl1 0.1236(8) 0.0746(6) 0.1098(8) -.0103(6) 0.0468(6) -.0281(6)
    O2 0.125(2) 0.0680(10)
                         0.0430(10)
                                  -0.0150(10)
                                            0.0140(10)
                                                     -0.0050(10)
    O3 0.175(3) 0.0470(10)
                         0.113(2) -0.008(2) 0.027(2) 0.0260(10)
    C4 0.055(2) 0.053(2) 0.043(2) 0.0010(10)
                                           0.0140(10)
                                                    0.0010(10)
    C5 0.068(2) 0.059(2) 0.051(2) 0.005(2) 0.016(2) 0.0030(10)
    C6 0.077(2) 0.048(2) 0.054(2) 0.001(2) 0.016(2) 0.0000(10)
    C7 0.063(2) 0.065(2) 0.052(2) -0.016(2) 0.0150(10)
                                                     0.000(2)
    C8 0.053(2) 0.052(2) 0.044(2) -0.0020(10)
                                            0.0140(10)
                                                     0.0050(10)
    C9 0.058(2) 0.047(2) 0.041(2) -0.0050(10)
                                            0.0140(10)
                                                     0.0050(10)
    C10 0.054(2) 0.057(2) 0.045(2) -0.0020(10)
                                             0.0110(10)
                                                      -0.0020(10)
    C11 0.044(2) 0.050(2) 0.046(2) -0.0070(10)
                                             0.0110(10)
                                                      -0.0060(10)
    C12 0.041(2) 0.057(2) 0.049(2) -0.0050(10)
                                             0.0110(10)
                                                      -0.0050(10)
    C13 0.047(2) 0.047(2) 0.073(2) -0.0010(10)
                                             0.0160(10)
                                                      -0.002(2)
    C14 0.075(2) 0.064(2) 0.069(2) -0.002(2) 0.029(2) 0.012(2)
    C15 0.089(2) 0.071(2) 0.048(2) -0.002(2) 0.025(2) 0.002(2)
    C16 0.073(2) 0.052(2) 0.051(2) -0.006(2) 0.0210(10)
                                                      -0.0060(10)
    C17 0.051(2) 0.079(2) 0.065(2) 0.003(2) 0.011(2) 0.010(2)
    C18 0.082(3) 0.141(4) 0.069(2) 0.002(2) 0.000(2) 0.011(2)
    C19 0.063(2) 0.185(4) 0.094(3) 0.003(3) 0.035(2) 0.003(3)
    C20 0.115(3) 0.061(2) 0.083(2) -0.016(2) 0.017(2) -0.015(2)
    C21 0.128(3) 0.100(3) 0.097(3) -0.016(3) 0.014(3) -0.039(3)
    C22 0.199(5) 0.072(3) 0.145(4) -0.051(3) 0.081(4) -0.023(3)
    C23 0.060(2) 0.066(2) 0.062(2) -0.002(2) 0.021(2) 0.003(2)
    C24 0.077(3) 0.132(3) 0.079(2) 0.034(2) 0.019(2) 0.003(2)
    C25 0.130(4) 0.135(4) 0.078(2) 0.054(3) 0.051(2) 0.012(2)
    C26 0.071(2) 0.070(2) 0.101(3) 0.000(2) 0.017(2) -0.019(2)