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_1515820
_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         'C10 H15 As5 Cu2 Fe I2, C H2 Cl2'
_chemical_formula_sum            'C11 H17 As5 Cl2 Cu2 Fe I2'
_chemical_formula_weight         1031.50
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   15.6513(2)
_cell_length_b                   11.7371(3)
_cell_length_c                   24.5300(5)
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      61.9196
_cell_measurement_theta_min      3.3435
_cell_volume                     4506.18(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
1 omega -47.00 -8.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 2.5071 112.0000 -46.0000 0.0000 0.0000 39

2 omega -25.00 28.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 2.5071 45.0000 0.0000 0.0000 0.0000 53

3 omega 23.00 80.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 2.5071 75.0000 0.0000 0.0000 0.0000 57

4 omega -157.00 -103.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -83.1433 -58.0000 126.0000 0.0000 0.0000 54

5 omega -107.00 -53.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -83.1433 -58.0000 126.0000 0.0000 0.0000 54

6 omega 47.00 90.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.3933 -111.0000 -45.0000 0.0000 0.0000 43

7 omega 58.00 98.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.3933 -129.0000 130.0000 0.0000 0.0000 40

8 omega 34.00 62.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.3933 -45.0000 240.0000 0.0000 0.0000 28

9 omega 51.00 109.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.3933 75.0000 0.0000 0.0000 0.0000 58

10 omega 59.00 101.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.3933 -45.0000 240.0000 0.0000 0.0000 42

;
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10949
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.20
_diffrn_reflns_theta_max         62.20
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    39.105
_exptl_absorpt_correction_T_max  0.68000
_exptl_absorpt_correction_T_min  0.16675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.041
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2862
_reflns_number_total             3650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0sc00254b.txt
_cod_data_source_block           hfk52_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               1515820