Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[3-(methoxycarbonyl)propyl]ethylenediammonium [tetra-μ-iodo-hexaiodotetramercurate(II)]]
Xue-Jie Tan; Li-Qiang Jin; Dian-Xiang Xing; Acta Crystallographica Section E 62 (2006) m2502–m2504; doi:10.1107/S1600536806035380

data_2210620
_publ_section_title
;Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[3-(methoxycarbonyl)propyl]ethylenediammonium
 [tetra-\m-iodo-hexaiodotetramercurate(II)]]
;
_journal_coeditor_code           HB2122
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2502
_journal_page_last               m2504
_journal_paper_doi               10.1107/S1600536806035380
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C18 H34 N2 O8) [Hg4 I10]'
_chemical_formula_moiety         'C18 H34 N2 O8 2+ , Hg4 I10'
_chemical_formula_sum            'C18 H34 Hg4 I10 N2 O8'
_chemical_formula_weight         2477.84
_chemical_name_systematic
;
Poly[N,N,N',N'-Tetrakis[3-(methoxycarbonyl)propyl]ethylenediammonium
[tetra-\m-iodo-hexaiodotetramercurate]]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.632(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.580(5)
_cell_length_b                   16.805(4)
_cell_length_c                   14.864(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.02
_cell_volume                     4561(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/NT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/NT (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11521
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.225
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0369P)^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         0.1151
_reflns_number_gt                2702
_reflns_number_total             4237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210620
_cod_database_fobs_code          2210620