(Nitrato-κ<i>O</i>)(triphenylphosphine-κ<i>P</i>){3,6,9-trithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene-κ^3^<i>S</i>^3,6,9^}mercury(II) nitrate hydrate hemiethanol solvate
Kivekäs, R.; Sillanpää, R.; Escriche, L.; Almajano, M.-P.; Texidor, F.; Casabó, J.; Acta Crystallographica Section C 50 (1994) 1249–1252; doi:10.1107/S0108270194000466

data_2009915
_publ_section_title
;(Nitrato-\k<i>O</i>)(triphenylphosphine-\k<i>P</i>){3,6,9-trithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene-\k^3^<i>S</i>^3,6,9^}mercury(II)
 nitrate hydrate hemiethanol solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1249
_journal_page_last               1252
_journal_paper_doi               10.1107/S0108270194000466
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C31 H36 Hg N2 O8 P S3'
_chemical_formula_weight         884.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Xtal3.0 (Hall & Stewart, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 122.60(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   30.198(8)
_cell_length_b                   15.642(5)
_cell_length_c                   18.147(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      12.8
_cell_volume                     7221(4)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12563
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '-36%, linear correction applied'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.3
_refine_diff_density_min         -1.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3587
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          3587
_reflns_number_total             6365
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ab1115.cif
_cod_data_source_block           ab1115_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31 H36 Hg1 N2 O8 P1 S3'
_cod_database_code               2009915