Organomercury-based imino-bis(diisopropylphosphine chalcogenide) complexes: synthesis and characterisation of novel hybrid “single-source precursors” for mercury chalcogenide solid-state materials
David J. Crouch; Paul M. Hatton; Madeleine Helliwell; Paul O'Brien; James Raftery; Dalton Trans.  (2003) 2761–2766; doi:10.1039/b303200k

data_7012981
_publ_section_title
;
 Organomercury-based imino-bis(diisopropylphosphine chalcogenide)
 complexes: synthesis and characterisation of novel hybrid
 &#x201C;single-source precursors&#x201D; for mercury chalcogenide
 solid-state materials
;
_journal_issue                   13
_journal_name_full               'Dalton Trans.'
_journal_page_first              2761
_journal_page_last               2766
_journal_paper_doi               10.1039/b303200k
_journal_year                    2003
_chemical_formula_sum            'C4 H3 Hg0.5 N0 P0 Se'
_chemical_formula_weight         230.32
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 104.845(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.847(6)
_cell_length_b                   5.3593(14)
_cell_length_c                   7.761(2)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4185
_cell_measurement_theta_min      3.8595
_cell_volume                     878.4(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3049
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    25.738
_exptl_absorpt_correction_T_max  0.3073
_exptl_absorpt_correction_T_min  0.0481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.483
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.210
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0526P)^2^+5.9330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                856
_reflns_number_total             888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303200k.txt
_cod_data_source_block           s1456ma
_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_cell_volume        878.3(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C4 H3 Hg0.50 N0 P0 Se'
_cod_database_code               7012981