C‒H⋯π synthon repetitivity in coordination compounds, established from single-crystal and powder diffraction
Khavasi, Hamid Reza; Salimi, Ali Reza; Eshtiagh-Hosseini, Hossein; Amini, Mostafa M.; CrystEngComm 13 (2011) 3710–; doi:10.1039/c0ce00981d

data_7205890
_publ_section_title
;
 C--H&#x22EF;\p synthon repetitivity in coordination compounds,
 established from single-crystal and powder diffraction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3710
_journal_paper_doi               10.1039/c0ce00981d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H18 Br2 Hg N6 O2 S2'
_chemical_formula_weight         798.92
_chemical_name_common            'from C:/gsas/MyWork/TTT4-EDITED.CIF'
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-06-03T12:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-06-03T12:43 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.530(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.798(5)
_cell_length_b                   34.458(24)
_cell_length_c                   9.449(7)
_cell_measurement_temperature    298
_cell_volume                     2531(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_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                     2010-06-03T12:43|TTT|Hg-TTT|STOE
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  White
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2951
_pd_phase_name                   'from C:/gsas/MyWork/TTT4-EDITED.CIF'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        59.99243
_pd_proc_2theta_range_min        0.99243
_pd_proc_info_datetime           2010-06-03T12:43:45
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 36 terms.
Shifted Chebyshev function of 1st kind
1: 68.2905 2: -2.44408 3: 3.17165 4: -11.1095
5: 8.95206 6: -6.65143 7: 5.39665 8: -3.98383
9: 2.31076 10: -4.86239 11: -0.489902 12: -1.98052
13: -1.32591 14: -1.85940 15: 6.722680E-0216: 0.712394
17: -0.764920 18: -1.17641 19: 0.495157 20: -0.509146
21: -2.61743 22: -1.67187 23: -3.23914 24: -2.39671
25: -2.11772 26: -0.867092 27: -1.02247 28: -0.439332
29: -1.72505 30: -1.22408 31: -1.07320 32: -1.45194
33: -1.95907 34: 0.318968 35: -1.22600 36: 1.64266
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; Spherical Harmonic ODF
Spherical harmonic order= 18
The sample symmetry is: cylindrical (fiber texture)
Index = 2 0 -2 Coeff= -0.1719
Index = 2 0 0 Coeff= -0.1248
Index = 2 0 2 Coeff= -0.4701
Index = 4 0 -4 Coeff= -0.1245
Index = 4 0 -2 Coeff= -0.0245
Index = 4 0 0 Coeff= 0.2671
Index = 4 0 2 Coeff= 0.1445
Index = 4 0 4 Coeff= 0.0737
Index = 6 0 -6 Coeff= -0.4781
Index = 6 0 -4 Coeff= 0.1385
Index = 6 0 -2 Coeff= -0.1872
Index = 6 0 0 Coeff= -0.1132
Index = 6 0 2 Coeff= -0.1233
Index = 6 0 4 Coeff= 0.1838
Index = 6 0 6 Coeff= 0.2308
Index = 8 0 -8 Coeff= -0.1892
Index = 8 0 -6 Coeff= 0.3290
Index = 8 0 -4 Coeff= -0.5070
Index = 8 0 -2 Coeff= 0.2748
Index = 8 0 0 Coeff= 0.8542
Index = 8 0 2 Coeff= 0.0720
Index = 8 0 4 Coeff= -0.0857
Index = 8 0 6 Coeff= 0.0851
Index = 8 0 8 Coeff= 0.3902
Index = 10 0-10 Coeff= -0.2386
Index = 10 0 -8 Coeff= -0.0092
Index = 10 0 -6 Coeff= -0.0209
Index = 10 0 -4 Coeff= 0.3560
Index = 10 0 -2 Coeff= 0.5864
Index = 10 0 0 Coeff= -0.3571
Index = 10 0 2 Coeff= -0.0867
Index = 10 0 4 Coeff= 0.0909
Index = 10 0 6 Coeff= -0.1655
Index = 10 0 8 Coeff= -0.5149
Index = 10 0 10 Coeff= 0.5822
Index = 12 0-12 Coeff= -0.1216
Index = 12 0-10 Coeff= 0.1471
Index = 12 0 -8 Coeff= 0.1892
Index = 12 0 -6 Coeff= -0.5588
Index = 12 0 -4 Coeff= 0.1188
Index = 12 0 -2 Coeff= -0.1685
Index = 12 0 0 Coeff= 0.0005
Index = 12 0 2 Coeff= -0.1494
Index = 12 0 4 Coeff= -0.4557
Index = 12 0 6 Coeff= 0.2758
Index = 12 0 8 Coeff= -0.0640
Index = 12 0 10 Coeff= -0.4049
Index = 12 0 12 Coeff= -0.2339
Index = 14 0-14 Coeff= -0.9886
Index = 14 0-12 Coeff= 0.5231
Index = 14 0-10 Coeff= 0.0715
Index = 14 0 -8 Coeff= -0.1735
Index = 14 0 -6 Coeff= 0.4445
Index = 14 0 -4 Coeff= 0.2736
Index = 14 0 -2 Coeff= -0.0154
Index = 14 0 0 Coeff= -0.5122
Index = 14 0 2 Coeff= -0.2097
Index = 14 0 4 Coeff= -0.2224
Index = 14 0 6 Coeff= -0.1268
Index = 14 0 8 Coeff= 0.3041
Index = 14 0 10 Coeff= 0.2068
Index = 14 0 12 Coeff= 0.2737
Index = 14 0 14 Coeff= 0.4275
Index = 16 0-16 Coeff= -0.3172
Index = 16 0-14 Coeff= -0.0879
Index = 16 0-12 Coeff= -0.0171
Index = 16 0-10 Coeff= -0.5388
Index = 16 0 -8 Coeff= 0.0381
Index = 16 0 -6 Coeff= 0.2226
Index = 16 0 -4 Coeff= -0.0739
Index = 16 0 -2 Coeff= 0.0672
Index = 16 0 0 Coeff= -0.2666
Index = 16 0 2 Coeff= -0.3055
Index = 16 0 4 Coeff= -0.1990
Index = 16 0 6 Coeff= -0.1212
Index = 16 0 8 Coeff= -0.4073
Index = 16 0 10 Coeff= 1.2999
Index = 16 0 12 Coeff= -0.3032
Index = 16 0 14 Coeff= -0.0037
Index = 16 0 16 Coeff= 0.9232
Index = 18 0-18 Coeff= 0.1393
Index = 18 0-16 Coeff= -0.4314
Index = 18 0-14 Coeff= -0.0855
Index = 18 0-12 Coeff= -0.6451
Index = 18 0-10 Coeff= -0.3520
Index = 18 0 -8 Coeff= 0.0668
Index = 18 0 -6 Coeff= 0.0476
Index = 18 0 -4 Coeff= 0.1786
Index = 18 0 -2 Coeff= -0.2944
Index = 18 0 0 Coeff= -0.2182
Index = 18 0 2 Coeff= -0.2946
Index = 18 0 4 Coeff= -0.2891
Index = 18 0 6 Coeff= -0.1764
Index = 18 0 8 Coeff= -0.1214
Index = 18 0 10 Coeff= 0.4408
Index = 18 0 12 Coeff= 0.3835
Index = 18 0 14 Coeff= -0.4759
Index = 18 0 16 Coeff= -0.6005
Index = 18 0 18 Coeff= 0.7621
Prefered orientation correction range: Min= -1.01899, Max= 5.11552
;
_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 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0966
_pd_proc_ls_prof_wR_expected     0.0920
_pd_proc_ls_prof_wR_factor       0.1254
_pd_proc_number_of_points        2951
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_restraints     103
_refine_ls_R_Fsqd_factor         0.08258
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.676
_reflns_d_resolution_low         17.229
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             570
_cod_data_source_file            c0ce00981d.txt
_cod_data_source_block           TTT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (190
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 (81 time).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2531(5)
_cod_database_code               7205890
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000