Correlation of a Solution-State Conformational Change between Mercuric Chloride Complexes of Tris[(2-(6-methylpyridyl))methyl]amine with X-ray Crystallographic Structures
Deborah C. Bebout; James F. Bush; Kathleen K. Crahan; Margaret E. Kastner; Damon A. Parrish; Inorganic Chemistry 37 (1998) 4641–4646; doi:10.1021/ic980296y

data_4323001
_publ_section_title
;
 Correlation of a Solution-State Conformational Change between Mercuric
 Chloride Complexes of Tris[(2-(6-methylpyridyl))methyl]amine with X-ray
 Crystallographic Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4641
_journal_page_last               4646
_journal_paper_doi               10.1021/ic980296y
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C21 H24 Cl2 Hg N4'
_chemical_formula_sum            'C21 H24 Cl2 Hg N4'
_chemical_formula_weight         603.93
_chemical_name_systematic
; 
tris[(2-methylpyridyl)methyl]aminedichloromercury(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                80.81(2)
_cell_angle_beta                 75.84(2)
_cell_angle_gamma                80.97(3)
_cell_formula_units_Z            2
_cell_length_a                   8.663(3)
_cell_length_b                   11.539(4)
_cell_length_c                   13.739(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.51
_cell_measurement_theta_min      9.04
_cell_volume                     1304.6(7)
_computing_cell_refinement       'Siemens SHELXL-93'
_computing_data_collection       'Siemens SHELXL PLUS (VMS)'
_computing_data_reduction        'Siemens SHELXL PLUS (VMS)'
_computing_molecular_graphics    'Siemens SHELXL PLUS (VMS)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       omega
_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  0.3286
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_diffrn_reflns_limit_h_max       11
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_diffrn_standards_decay_%        5%
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.116
_exptl_absorpt_correction_T_max  0.0650
_exptl_absorpt_correction_T_min  0.0181
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      1.57
_exptl_crystal_density_method    'flotation in bromofrom/hexane solution'
_exptl_crystal_description       'semi-clear plate'
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.218
_refine_diff_density_min         -2.337
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.252
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_restrained_S_obs      1.252
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         -0.181
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_obs         0.1599
_reflns_number_observed          4767
_reflns_number_total             5998
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980296y_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (32 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (53
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323001