#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319337.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_4319337
loop_
_publ_author_name
'Jiann-Jang Cherng'
'Yun-Wen Lai'
'Yi-Hung Liu'
'Shie-Ming Peng'
'Chuen-Her Ueng'
'Minghuey Shieh'
_publ_section_title
;
 Syntheses of Chromium Pentacarbonyl Derivatives of Arsenic(V) and
 Antimony(V). Contrasting Chemical Reactivity with Organic Halogen
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1206
_journal_page_last               1212
_journal_paper_doi               10.1021/ic0004277
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C26.50 H37 N O10 Cr2 Sb I Br Cl '
_chemical_formula_sum            'C26.5 H37 Br Cl Cr2 I N O10 Sb'
_chemical_formula_weight         997.58
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.42(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.073(3)
_cell_length_b                   14.288(3)
_cell_length_c                   17.074(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.77
_cell_measurement_theta_min      9.20
_cell_volume                     3903.3(15)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.173
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6851
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.14
_exptl_absorpt_correction_T_max  0.5030
_exptl_absorpt_correction_T_min  0.3748
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1944.32
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       432(109)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4104
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0001F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          4104
_reflns_number_total             6850
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic0004277_6.cif
_cod_data_source_block           ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^2^)' 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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3903.3(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26.50 H37 N O10 Cr2 Sb I Br Cl '
_cod_database_code               4319337
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
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_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Sb 0.88513(3) 0.20457(3) 0.05876(3) 0.0494(3) Uani ? . Sb
I 0.94545(4) 0.37799(4) 0.02894(4) 0.0825(4) Uani ? . I
Br 0.92307(6) 0.11963(7) -0.06450(5) 0.0867(6) Uani ? . Br
Cr1 0.72169(7) 0.21711(7) -0.00032(6) 0.0511(7) Uani ? . Cr
Cr2 0.99179(7) 0.13912(7) 0.19930(7) 0.0501(7) Uani ? . Cr
C1 0.7312(4) 0.2548(5) -0.1035(4) 0.062(5) Uani ? . C
C2 0.7304(5) 0.3426(5) 0.0336(4) 0.064(5) Uani ? . C
C3 0.6074(5) 0.2269(5) -0.0435(4) 0.068(5) Uani ? . C
C4 0.7135(4) 0.1819(5) 0.1020(4) 0.060(5) Uani ? . C
C5 0.7190(4) 0.0898(5) -0.0324(5) 0.067(5) Uani ? . C
C6 0.9150(5) 0.1384(5) 0.2547(4) 0.067(5) Uani ? . C
C7 0.9518(4) 0.0209(5) 0.1573(5) 0.064(5) Uani ? . C
C8 1.0662(4) 0.0865(5) 0.2945(5) 0.066(5) Uani ? . C
C9 1.0753(4) 0.1381(4) 0.1494(5) 0.060(5) Uani ? . C
C10 1.0228(5) 0.2636(5) 0.2371(4) 0.065(5) Uani ? . C
O1 0.7355(3) 0.2784(4) -0.1658(3) 0.090(4) Uani ? . O
O2 0.7328(4) 0.4190(3) 0.0536(3) 0.094(5) Uani ? . O
O3 0.5355(3) 0.2348(4) -0.0688(3) 0.095(4) Uani ? . O
O4 0.7048(3) 0.1633(4) 0.1633(3) 0.089(4) Uani ? . O
O5 0.7160(4) 0.0134(4) -0.0527(4) 0.106(5) Uani ? . O
O6 0.8724(4) 0.1341(4) 0.2931(3) 0.102(5) Uani ? . O
O7 0.9247(4) -0.0514(4) 0.1338(4) 0.110(5) Uani ? . O
O8 1.1125(3) 0.0527(4) 0.3539(3) 0.092(4) Uani ? . O
O9 1.1269(3) 0.1350(4) 0.1222(4) 0.093(5) Uani ? . O
O10 1.0399(4) 0.3375(4) 0.2604(3) 0.097(5) Uani ? . O
N 0.7575(3) 0.6958(3) 0.0340(3) 0.053(4) Uani ? . N
C11 0.6768(4) 0.6419(4) 0.0194(4) 0.058(5) Uani ? . C
C12 0.6007(5) 0.6719(5) -0.0510(5) 0.067(5) Uani ? . C
C13 0.5264(5) 0.6108(6) -0.0548(5) 0.086(7) Uani ? . C
C14 0.4503(6) 0.6326(8) -0.1297(7) 0.130(9) Uani ? . C
C15 0.7481(5) 0.7974(4) 0.0585(4) 0.064(5) Uani ? . C
C16 0.7257(5) 0.8097(5) 0.1364(5) 0.077(6) Uani ? . C
C17 0.7219(6) 0.9093(5) 0.1590(5) 0.090(7) Uani ? . C
C18 0.6938(7) 0.9243(7) 0.2316(6) 0.119(9) Uani ? . C
C19 0.7779(4) 0.7007(5) -0.0452(4) 0.054(4) Uani ? . C
C20 0.7860(4) 0.6082(5) -0.0834(4) 0.063(5) Uani ? . C
C21 0.7905(5) 0.6209(6) -0.1690(5) 0.080(6) Uani ? . C
C22 0.7991(6) 0.5317(7) -0.2109(6) 0.110(8) Uani ? . C
C23 0.8255(5) 0.6459(5) 0.1034(4) 0.062(5) Uani ? . C
C24 0.9110(5) 0.6896(5) 0.1321(5) 0.075(6) Uani ? . C
C25 0.9719(6) 0.6324(6) 0.2013(5) 0.101(7) Uani ? . C
C26 1.0564(6) 0.6735(8) 0.2359(6) 0.127(8) Uani ? . C
C27 0.481(3) 0.970(3) 0.019(5) 0.36(6) Uani ? . C
Cl1 0.4879(3) 1.0570(4) 0.0626(3) 0.229(5) Uani ? . Cl
H11a 0.664 0.642 0.070 0.0720 Uiso ? . H
H11b 0.687 0.576 0.009 0.0720 Uiso ? . H
H12a 0.588 0.736 -0.043 0.0748 Uiso ? . H
H12b 0.610 0.667 -0.103 0.0748 Uiso ? . H
H13a 0.515 0.618 -0.002 0.0963 Uiso ? . H
H13b 0.541 0.545 -0.055 0.0963 Uiso ? . H
H14a 0.403 0.596 -0.131 0.1278 Uiso ? . H
H14b 0.435 0.698 -0.126 0.1278 Uiso ? . H
H14c 0.462 0.625 -0.179 0.1278 Uiso ? . H
H15a 0.707 0.829 0.012 0.0790 Uiso ? . H
H15b 0.800 0.831 0.067 0.0790 Uiso ? . H
H16a 0.764 0.777 0.182 0.0969 Uiso ? . H
H16b 0.670 0.782 0.126 0.0969 Uiso ? . H
H17a 0.777 0.936 0.171 0.1020 Uiso ? . H
H17b 0.686 0.943 0.110 0.1020 Uiso ? . H
H18a 0.691 0.989 0.246 0.1294 Uiso ? . H
H18b 0.637 0.899 0.220 0.1294 Uiso ? . H
H18c 0.728 0.892 0.281 0.1294 Uiso ? . H
H19a 0.829 0.735 -0.035 0.0700 Uiso ? . H
H19b 0.735 0.735 -0.087 0.0700 Uiso ? . H
H20a 0.836 0.575 -0.048 0.0743 Uiso ? . H
H20b 0.740 0.567 -0.086 0.0743 Uiso ? . H
H21a 0.837 0.662 -0.166 0.0907 Uiso ? . H
H21b 0.740 0.652 -0.204 0.0907 Uiso ? . H
H22a 0.802 0.543 -0.264 0.1176 Uiso ? . H
H22b 0.850 0.501 -0.177 0.1176 Uiso ? . H
H22c 0.753 0.492 -0.215 0.1176 Uiso ? . H
H23a 0.832 0.582 0.085 0.0704 Uiso ? . H
H23b 0.809 0.639 0.151 0.0704 Uiso ? . H
H24a 0.931 0.696 0.086 0.0788 Uiso ? . H
H24b 0.909 0.752 0.153 0.0788 Uiso ? . H
H25a 0.977 0.569 0.179 0.1013 Uiso ? . H
H25b 0.951 0.622 0.246 0.1013 Uiso ? . H
H26a 1.095 0.636 0.277 0.1161 Uiso ? . H
H26b 1.080 0.681 0.190 0.1161 Uiso ? . H
H26c 1.054 0.734 0.257 0.1161 Uiso ? . H
H27 0.556 1.000 0.045 0.2764 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
Cr ? 0.284 0.624 'International Tables Vol. IV Table 2.2B'
Sb ? -0.816 1.546 'International Tables Vol. IV Table 2.2B'
I ? -0.726 1.812 'International Tables Vol. IV Table 2.2B'
Br ? -0.374 2.456 'International Tables Vol. IV Table 2.2B'
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
