Powder Diffraction Study of a Coordination Polymer Comprised of Rigid Building Blocks: [Rh2(O2CCH3)4.μ2-Se2C5H8-Se,Se']\ιnfty
Evgeny V. Dikarev; Roman V. Shpanchenko; Kristian W. Andreini; Eric Block; Jin Jin; Marina A. Petrukhina; Inorganic Chemistry 43 (2004) 5558–5563; doi:10.1021/ic049497u

data_4311498
_publ_section_title
;
 Powder Diffraction Study of a Coordination Polymer Comprised of Rigid
 Building Blocks: [Rh2(O2CCH3)4.\m2-Se2C5H8-Se,Se']\\infty
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5558
_journal_page_last               5563
_journal_paper_doi               10.1021/ic049497u
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 Rh2 (O2 C C H3)4 (Se (C H2)2 C (C H2)2 Se)
;
_chemical_formula_structural     Rh2(O2CCH3)4(Se2C5H8)
_chemical_formula_sum            'C13 H20 O8 Rh2 Se2'
_chemical_formula_weight         668.03
_chemical_melting_point          ?
_chemical_name_systematic
; 
 catena(mu-2.6-diselenaspiro[3.3]heptane-Se,Se') 
 tetrakis(mu-acetato-O,O')-dirhodium(II,II))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.4170(30)
_cell_angle_beta                 88.8369(26)
_cell_angle_gamma                69.276(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1357(4)
_cell_length_b                   8.7736(4)
_cell_length_c                   15.2183(8)
_cell_measurement_temperature    293(2)
_cell_volume                     989.66(9)
_computing_data_collection       'WinXPow STOE'
_computing_data_reduction        'WinXPow STOE'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    'GSAS, FOX'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 PSD
_diffrn_detector_type            'linear PSD'
_diffrn_measurement_device_type  'STADI/P STOE'
_diffrn_radiation_monochromator  'Ge  primiry beam'
_diffrn_radiation_polarisn_ratio 0.81
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Cu K\a 1'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   
 GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         130
_pd_instr_dist_src/mono          260
_pd_instr_location
;
 STADI/P STOE, Department of Chemistry, MSU, 119992 Moscow, Russia'
;
_pd_meas_2theta_range_inc        .01
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        6600
_pd_meas_scan_method             step
_pd_phase_name
;
 rhodium acetate diselenaspiro polymer
;
_pd_prep_temperature             293(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        70.0
_pd_proc_2theta_range_min        4.0
_pd_proc_info_datetime           2004-03-09T00:43:03
_pd_proc_info_excluded_regions
; 
 ?
;
_pd_proc_ls_background_function
;   
 GSAS Background function number 2 with 36 terms.
 Cosine Fourier series
      1:    4016.73     2:    6870.66     3:   -22378.8     4:    9184.86    
      5:    12627.6     6:   -796.978     7:   -25698.2     8:    8809.53    
      9:    44425.5    10:   -56283.1    11:    4216.12    12:    42518.4    
     13:   -34890.6    14:    8665.69    15:   -3087.24    16:    4600.89    
     17:    1035.08    18:    4743.48    19:   -24777.3    20:    29955.4    
     21:   -9363.55    22:   -9586.63    23:    8793.20    24:   -4760.84    
     25:    14903.2    26:   -24292.7    27:    5670.52    28:    40260.5    
     29:   -78683.7    30:    78705.4    31:   -45584.3    32:    10662.5    
     33:    5142.22    34:   -4944.50    35:    1391.88    36:    4.07074    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of 
 pseudovoigt function. C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0030 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0433
_pd_proc_ls_prof_wR_expected     0.0242
_pd_proc_ls_prof_wR_factor       0.0579
_pd_proc_number_of_points        6600
_pd_spec_mounting                'mylar foil'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   'flat sheet'
_pd_spec_size_equat              5
_refine_ls_goodness_of_fit_all   2.44
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_restraints     43
_refine_ls_R_Fsqd_factor         0.04719
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.05
_refine_ls_weighting_scheme      unit
_reflns_d_resolution_high        9999.000
_reflns_d_resolution_low         0.000
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              12
_reflns_limit_l_min              -11
_reflns_number_observed          0
_cod_data_source_file            ic049497usi20040410_064425_2.cif
_cod_data_source_block           '[Rh2(O2CCH3)4(Se2C5H8)]_(3)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (50
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        989.66(8)
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               4311498
_pd_char_color                   brown
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000