Zinc complexes of anionic NPPN and NP(S)PN ligands and rearrangement to the isomeric NPNP and NP(S)NP ligands in mercury complexes.
Copsey, May C.; Chivers, Tristram; Dalton transactions (Cambridge, England : 2003)  (2006) 4114–4123; doi:10.1039/b606527a

data_7007514
_publ_section_title
;
 Zinc complexes of anionic NPPN and NP(S)PN ligands and rearrangement
 to the isomeric NPNP and NP(S)NP ligands in mercury complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4114
_journal_page_last               4123
_journal_paper_doi               10.1039/b606527a
_journal_year                    2006
_chemical_formula_moiety         'C80 H106 Hg N4 P4 S2'
_chemical_formula_sum            'C80 H106 Hg N4 P4 S2'
_chemical_formula_weight         1512.28
_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                 115.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.827(10)
_cell_length_b                   17.090(3)
_cell_length_c                   24.266(5)
_cell_measurement_temperature    173(2)
_cell_volume                     18347(8)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30879
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski and Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         16161
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0935P)^2^+27.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                11981
_reflns_number_total             16161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606527a.txt
_cod_data_source_block           complex9
_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_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007514