Structural Chemistry of a New Chiral Anhydrous Phase of Ru(bipy)3(ClO4)2Established from Powder X-ray Diffraction Analysis
Cheung, Eugene Y.; Fujii, Kotaro; Guo, Fang; Harris, Kenneth D. M.; Hasebe, Sayoko; Kuroda, Reiko; Crystal Growth & Design 11 (2011) 3313–; doi:10.1021/cg200379h

data_4500861
_publ_section_title
;
 Structural Chemistry of a New Chiral Anhydrous Phase of
 Ru(bipy)3(ClO4)2Established from Powder X-ray Diffraction Analysis
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3313
_journal_paper_doi               10.1021/cg200379h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H24 Cl2 N6 O8 Ru'
_chemical_formula_weight         768.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-11-25T17:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-11-25T17:08  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1535(4)
_cell_length_b                   13.2333(6)
_cell_length_c                   23.7320(13)
_cell_volume                     3188.7(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_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_block_id                     2009-11-25T17:08|RUX|Kotaro_Fujii|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01672
_pd_meas_2theta_range_max        68.97072
_pd_meas_2theta_range_min        5.0
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_pd_phase_name                   'from C:/data/Rux/Rietveld/1.cif'
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_pd_proc_info_datetime           2009-11-25T17:08:33
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    18967.7     2:    17159.6     3:    18084.2     4:    19731.0    
      5:    24210.3     6:    25701.0     7:    19779.2     8:    20143.8    
      9:    15424.3    10:    16138.4    11:    13441.7    12:    10553.7    
     13:    11169.9    14:    10710.2    15:    9311.01    16:    8440.35    
     17:    8010.10    18:    7071.74    19:    7462.77    20:    7311.40    
     21:    7272.65    22:    7375.49    23:    6608.50    24:    5628.39    
     25:    5205.02    26:    4968.04    27:    4352.52    28:    4145.10    
     29:    4047.16    30:    3877.47    31:    3605.25    32:    3470.81    
     33:    3353.39    34:    3274.69    35:    3243.44    36:    3079.80    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0282
_pd_proc_ls_prof_wR_expected     0.0086
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_pd_spec_mounting                ' ?'
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_refine_ls_matrix_type           full
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_refine_ls_R_Fsqd_factor         0.05921
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.361
_reflns_d_resolution_low         11.866
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_total             798
_cod_data_source_file            cg200379h_si_001.cif
_cod_data_source_block           RUX_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (127
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (135 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3188.7(4)
_cod_database_code               4500861
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000