Factors Affecting the Solid-State Structure and Dimensionality of Mercury Cyanide/Chloride Double Salts, and NMR Characterization of Coordination Geometries
Neil D. Draper; Raymond J. Batchelor; Pedro M. Aguiar; Scott Kroeker; Daniel B. Leznoff; Inorganic Chemistry 43 (2004) 6557–6567; doi:10.1021/ic049792e

data_4311794
_publ_contact_author_address
; 
Chemistry Department
Simon Fraser University
8888 University Drive
Burnaby, BC
Canada, V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_name        'D. B. Leznoff'
_publ_contact_author_phone       604-291-4887
_publ_section_title
;
 Factors Affecting the Solid-State Structure and Dimensionality of Mercury
 Cyanide/Chloride Double Salts, and NMR Characterization of Coordination
 Geometries
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6557
_journal_page_last               6567
_journal_paper_doi               10.1021/ic049792e
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C12 H24 Cl3 Co1 Hg3 N12 '
_chemical_formula_sum            'C12 H24 Cl3 Co Hg3 N12'
_chemical_formula_weight         1103.46
_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
_cell_angle_alpha                100.12(2)
_cell_angle_beta                 91.51(2)
_cell_angle_gamma                105.94(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3930(10)
_cell_length_b                   11.853(3)
_cell_length_c                   13.838(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     1299.1(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; 
Enraf-Nonius CAD4 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4614
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.122
_diffrn_standards_decay_%        3.88
_diffrn_standards_interval_count 33
_diffrn_standards_interval_time  125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    18.64
_exptl_absorpt_correction_T_max  0.2103
_exptl_absorpt_correction_T_min  0.0424
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al, 1968) 
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_description       ' platelet '
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         19.86
_refine_diff_density_min         -1.54
_refine_ls_extinction_coef       3.4(14)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.6611
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.004783
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.180E-01 0.00 0.00 0.00 0.00 1.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0480
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0456
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3089
_reflns_number_total             4583
_reflns_threshold_expression     I>2.50u(I)
_cod_data_source_file            ic049792esi20040216_065452_6.cif
_cod_data_source_block           '[Co(en)3][[Hg(CN)2]2]Cl][HG(CN)2Cl2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C12 H24 Cl3 Co1 Hg3 N12 '
_cod_database_code               4311794