π-Stacking synthon repetitivity in coordination compounds
Khavasi, Hamid Reza; Kavand, Sima; CrystEngComm 18 (2016) 4760–; doi:10.1039/C6CE00838K

data_7226150
_publ_section_title
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 \p-Stacking synthon repetitivity in coordination compounds
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4760
_journal_paper_doi               10.1039/C6CE00838K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C15 H10 Cl Hg I2 N3 O'
_chemical_formula_weight         738.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-29 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.615(7)
_cell_angle_beta                 103.475(7)
_cell_angle_gamma                102.305(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5716(7)
_cell_length_b                   9.8507(9)
_cell_length_c                   11.6901(10)
_cell_measurement_reflns_used    10009
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      1.88
_cell_volume                     894.64(15)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10009
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.208
_exptl_absorpt_correction_T_max  0.1300
_exptl_absorpt_correction_T_min  0.0401
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                3786
_reflns_number_total             4799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00838k2.cif
_cod_data_source_block           c:\determination\solution\489\kh489
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        894.64(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C15 H10 Cl1 Hg1 I2 N3 O1'
_cod_database_code               7226150