Rectangular architectures formed by acyclic diamido-metal-N-heterocyclic carbenes with skewed conformation
Lee, Kwang-Ming; Chen, Jack C. C.; Huang, Chao-June; Lin, Ivan J. B.; CrystEngComm 9 (2007) 278–; doi:10.1039/b702032p

data_7202789
_publ_section_title
;
 Rectangular architectures formed by acyclic
 diamido-metal-N-heterocyclic carbenes with skewed conformation
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              278
_journal_paper_doi               10.1039/b702032p
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C20 H21 F12 Hg N11 O2 P2'
_chemical_formula_weight         938.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.882(3)
_cell_angle_beta                 80.403(3)
_cell_angle_gamma                86.436(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1435(16)
_cell_length_b                   11.0699(19)
_cell_length_c                   15.513(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1527.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15941
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    5.258
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.4080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                6307
_reflns_number_total             7171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702032p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1527.7(5)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7202789