Solid-State Structures and Solution Studies of Novel Cyclopentadienyl Mercury Compounds
Abdessamad Grirrane; Irene Resa; Diego del Río; Amor Rodríguez; Eleuterio Álvarez; Kurt Mereiter; Ernesto Carmona; Inorganic Chemistry 46 (2007) 4667–4676; doi:10.1021/ic0624672

data_4307998
_publ_contact_author_address
;
 Prof. Dr. Ernesto Carmona
 Instituto de Investigaciones Quimicas - Departamento de Quimica Inorganica, 
 Consejo Superior de Investigaciones Cientificas - Universidad de Sevilla, 
 Avda. Americo Vespucio s/n, 41092, Sevilla, Spain
;
_publ_contact_author_email       guzman@us.es
_publ_contact_author_fax         '+34 954 460565'
_publ_contact_author_name        'Prof. Dr. Ernesto Carmona'
_publ_contact_author_phone       '+34 954 489558'
_publ_section_title
;
Solid-State Structures and Solution Studies of Novel Cyclopentadienyl
Mercury Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4667
_journal_page_last               4676
_journal_paper_doi               10.1021/ic0624672
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C13 H21 Cl Hg'
_chemical_formula_sum            'C13 H21 Cl Hg'
_chemical_formula_weight         413.34
_chemical_name_common            'compound 2, HgCl(C5Me4-tBu)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.163(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.2360(14)
_cell_length_b                   9.0785(4)
_cell_length_c                   26.7146(15)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.43
_cell_volume                     5584.2(5)
_computing_cell_refinement       'SAINT+ v. 7.06 a (Bruker AXS, 2003)'
_computing_data_collection       'APEX-W2K-NT v. 1.0 (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT+ v. 7.06 a (Bruker AXS, 2001)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24944
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.186
_exptl_absorpt_correction_T_max  0.2677
_exptl_absorpt_correction_T_min  0.1153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS, Bruker (2003). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.964
_refine_diff_density_min         -4.644
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                7265
_reflns_number_total             8370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624672-file004_3.cif
_cod_data_source_block           2
_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_database_code               4307998