Intermetallic Bonds in Metallophilic Mercuraazametallamacrocycles of Synthetic Design
Patel, Upali; Sharma, Sagar; Singh, Harkesh B.; Dey, Sandip; Jain, Vimal K.; Wolmershäuser, Gotthelf; Butcher, Ray J.; Organometallics 29 (2010) 4265–; doi:10.1021/om100297v

data_4066112
_publ_section_title
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 Intermetallic Bonds in Metallophilic Mercuraazametallamacrocycles of
 Synthetic Design
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4265
_journal_paper_doi               10.1021/om100297v
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C16 H15 F6 Hg2 N2 O P'
_chemical_formula_weight         797.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   8.7266(5)
_cell_length_b                   17.9057(11)
_cell_length_c                   12.5696(8)
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.55
_cell_volume                     1964.1(2)
_computing_cell_refinement       'Stoe IPDS V2.63'
_computing_data_collection       'Stoe IPDS V2.63'
_computing_data_reduction        'Stoe IPDS V2.63'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \F-Oscillation
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16284
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    15.760
_exptl_absorpt_correction_T_max  0.07669
_exptl_absorpt_correction_T_min  0.02010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped fragment'
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1403
_reflns_number_total             2148
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100297v_si_002.cif
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4066112