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_4311790
_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         ' C38 H32 Cl1 Hg1 N3 O1.00 P2 '
_chemical_formula_sum            'C38 H32 Cl Hg N3 O P2'
_chemical_formula_weight         844.67
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.414(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.949(2)
_cell_length_b                   12.761(3)
_cell_length_c                   25.921(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3621.6(14)
_computing_cell_refinement
; 
 NRC DIFRAC 
;
_computing_data_collection
; 
 NRC DIFRAC
;
_computing_data_reduction
; 
 NRC DIFRAC
;
_computing_molecular_graphics
; 
 ORTEP-3 version 1.076 (Farrugia 1997)
 Mercury
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5104
_diffrn_reflns_theta_full        22.499
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_min         2.010
_diffrn_standards_decay_%        1.58
_diffrn_standards_interval_count 34
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  0.5756
_exptl_absorpt_correction_T_min  0.4566
_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    1.549
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2505
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.014785
_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: 
 0.220E-01 0.00 0.00 0.00 0.00 1.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0507
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0434
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                2513
_reflns_number_total             4753
_reflns_threshold_expression     I>2.50u(I)
_cod_data_source_file            ic049792esi20040216_065452_2.cif
_cod_data_source_block           global
_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        ' C38 H32 Cl1 Hg1 N3 O1.00 P2 '
_cod_database_code               4311790