The potential of a cyclo-As5 ligand complex in coordination chemistry
Krauss, Hannes; Balázs, Gabor; Bodensteiner, Michael; Scheer, Manfred; Chemical Science 1 (2010) 337–; doi:10.1039/c0sc00254b

data_1515818
_publ_section_title
;
 The potential of a cyclo-As5 ligand complex in coordination chemistry
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              337
_journal_paper_doi               10.1039/c0sc00254b
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H18 As5 Br3 Cu3 Fe N'
_chemical_formula_sum            'C12 H18 As5 Br3 Cu3 Fe N'
_chemical_formula_weight         1037.07
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.118(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8229(4)
_cell_length_b                   21.7908(8)
_cell_length_c                   8.6497(2)
_cell_measurement_reflns_used    10271
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      66.5069
_cell_measurement_theta_min      2.0235
_cell_volume                     2228.42(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1997)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
1 omega 33.00 86.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 11.6137 45.0000 0.0000 0.0000 0.0000 53

2 omega 10.00 22.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 45.0000 300.0000 0.0000 0.0000 12

3 omega -53.00 16.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 -45.0000 120.0000 0.0000 0.0000 69

4 omega -13.00 45.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 11.6137 -77.0000 60.0000 0.0000 0.0000 58

5 omega 11.00 61.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 45.0000 240.0000 0.0000 0.0000 50

6 omega -169.00 -110.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -77.0000 240.0000 0.0000 0.0000 59

7 omega -118.00 -64.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 45.0000 270.0000 0.0000 0.0000 54

8 omega -118.00 -64.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 45.0000 210.0000 0.0000 0.0000 54

9 omega -116.00 -62.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 111.0000 193.0000 0.0000 0.0000 54

10 omega -119.00 -64.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 119.0000 5.0000 0.0000 0.0000 55

11 omega -118.00 -64.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 45.0000 330.0000 0.0000 0.0000 54

12 omega -165.00 -111.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 270.0000 0.0000 0.0000 54

13 omega -165.00 -111.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 120.0000 0.0000 0.0000 54

14 omega -115.00 -62.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 300.0000 0.0000 0.0000 53

15 omega -64.00 -15.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 108.0000 260.0000 0.0000 0.0000 49

16 omega 8.00 64.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 0.0000 90.0000 0.0000 0.0000 56

17 omega 69.00 125.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 240.0000 0.0000 0.0000 56

18 omega 83.00 110.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 270.0000 0.0000 0.0000 27

19 omega 79.00 108.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 180.0000 0.0000 0.0000 29

20 omega 16.00 125.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 60.0000 0.0000 0.0000 109

21 omega 78.00 119.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 120.0000 0.0000 0.0000 41

22 omega 18.00 73.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 0.0000 0.0000 0.0000 55

23 omega 125.00 175.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 0.0000 30.0000 0.0000 0.0000 50

24 omega 74.00 123.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 150.0000 0.0000 0.0000 49

25 omega 115.00 141.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 90.0000 0.0000 0.0000 26

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15185
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    22.890
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
Analytical absorption correction using crystal faces,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0523P)^2^+2.2065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                3269
_reflns_number_total             3774
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            c0sc00254b.txt
_cod_data_source_block           hfk40_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1515818