Dichloro[ferrocene-1,1'-diylbis(diphenylphosphine-<i>P</i>)]mercury(II) Methanol Solvate
McGinley, John; McKee, Vickie; McKenzie, Christine J.; Acta Crystallographica Section C 54 (1998) 345–347; doi:10.1107/S0108270197014832

data_2007065
_publ_section_title
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 Dichloro[ferrocene-1,1'-diylbis(diphenylphosphine-<i>P</i>)]mercury(II)
 Methanol Solvate
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              345
_journal_page_last               347
_journal_paper_doi               10.1107/S0108270197014832
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Hg Cl2 {Fe (C17 H14 P1)2}], C1 H4 O1'
_chemical_formula_moiety         'C34 H28 Cl2 Fe Hg P2, (C H4 O)'
_chemical_formula_sum            'C35 H31 Cl2 Fe Hg O P2'
_chemical_formula_weight         856.88
_chemical_name_systematic
;
 ?
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                86.75(2)
_cell_angle_beta                 84.65(2)
_cell_angle_gamma                76.07(2)
_cell_formula_units_Z            2
_cell_length_a                   9.835(3)
_cell_length_b                   11.403(3)
_cell_length_c                   14.717(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      5
_cell_volume                     1594.0(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       '\w scans from (K~\a1~-1) to (K~\a2~+1)\%'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6694
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.561
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Sheldrick, 1990b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.1156P] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.078
_reflns_number_observed          4560
_reflns_number_total             5616
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1195.cif
_cod_data_source_block           cmck5
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.1156P] where P = Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0386P)^2^+0.1156P] where P = Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007065