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_4311791
_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         ' C18 H37 Cl1 Hg1 N3 O0.50 '
_chemical_formula_sum            'C18 H37 Cl Hg N3 O0.5'
_chemical_formula_weight         539.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 94.189(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.580(2)
_cell_length_b                   14.710(4)
_cell_length_c                   13.075(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2413.1(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf-Nonius CAD4 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         22.544
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_diffrn_standards_interval_time  100
_diffrn_standards_number         2
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_exptl_absorpt_correction_T_max  0.3599
_exptl_absorpt_correction_T_min  0.2694
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al, 1968) 
;
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.54
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       42(7)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
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_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: 
 0.150E-01 0.00 0.00 0.00 0.00 1.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0409
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0362
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1476
_reflns_number_total             3175
_reflns_threshold_expression     I>2.50u(I)
_cod_data_source_file            ic049792esi20040216_065452_3.cif
_cod_data_source_block           '[BU4N][HG(CN)2CL]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n 1 '
_cod_original_formula_sum        ' C18 H37 Cl1 Hg1 N3 O0.50 '
_cod_database_code               4311791