Ligand influences on homoleptic Group 12 m-terphenyl complexes.
Blundell, Toby J.; Hastings, Fiona R.; Gridley, Benjamin M.; Moxey, Graeme J.; Lewis, William; Blake, Alexander J.; Kays, Deborah L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14257–14264; doi:10.1039/c4dt00647j

data_7032749
_publ_section_title
;
 Ligand influences on homoleptic Group 12 m-terphenyl complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14257
_journal_page_last               14264
_journal_paper_doi               10.1039/c4dt00647j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C56 H66 Hg'
_chemical_formula_sum            'C56 H66 Hg'
_chemical_formula_weight         939.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.998(3)
_cell_length_b                   18.670(4)
_cell_length_c                   34.919(8)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.33
_cell_volume                     9126(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2337
_reflns_number_total             2653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00647j2.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7032749
_nottingham_internal_coll_name   HGTBLA
_nottingham_internal_coll_number 10928
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time 7
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   TB
_nottingham_internal_coll_date   25/11/11
_nottingham_internal_process_user TB/WL
_nottingham_internal_process_date 25/11/2011
_nottingham_internal_solution_user TB
_nottingham_internal_solution_date 16/01/2012
_nottingham_internal_refinement_user TB
_nottingham_internal_refinement_date 16/01/2012
_nottingham_internal_validation_user wl
_nottingham_internal_validation_date 25/1/2012
_nottingham_internal_archive_date 25/1/2012