Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')mercury(II) in two differently hydrated crystal forms
Harvey, Miguel Angel; Baggio, Sergio; Ibañez, Andrés; Baggio, Ricardo; Acta Crystallographica Section C 60 (2004) m382–m385; doi:10.1107/S0108270104014131

data_2014186
_publ_section_title
;Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')mercury(II)
 in two differently hydrated crystal forms
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m382
_journal_page_last               m385
_journal_paper_doi               10.1107/S0108270104014131
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Hg (C2 H3 O2)2 (C14 H12 N2]3 , 16H2 O'
_chemical_formula_moiety         '3C18 H18 Hg O4 N2 , 16H2 O'
_chemical_formula_sum            'C54 H86 Hg3 N6 O28'
_chemical_formula_weight         1869.03
_chemical_name_systematic
;
tris[bis(acetato-\k^2^O,O')(2,9-dimethyl-1,10-phenanthroline-
\k^2^N,N')mercury(II)] hexadecahydrate
;
_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           SHELXL97
_cell_angle_alpha                93.11(3)
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                118.93(3)
_cell_formula_units_Z            2
_cell_length_a                   13.738(3)
_cell_length_b                   14.076(3)
_cell_length_c                   20.615(4)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.34
_cell_volume                     3480.0(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                9362
_reflns_number_total             14989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1012.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3480.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014186
_cod_database_fobs_code          2014186