Influence of the Counteranion on the Formation of Polymeric Networks by Metal Complexes of Hexamethylenebis(acetamide)
Nicholas P. Chatterton; David M. L. Goodgame; David A. Grachvogel; Izhar Hussain; Andrew J. P. White; David J. Williams; Inorganic Chemistry 40 (2001) 312–317; doi:10.1021/ic000673i

data_4319174
_publ_section_title
;
 Influence of the Counteranion on the Formation of Polymeric Networks by
 Metal Complexes of Hexamethylenebis(acetamide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              312
_journal_page_last               317
_journal_paper_doi               10.1021/ic000673i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C33 H63 Br4 Cl9 Hg Mn N6 O6'
_chemical_formula_weight         1534.11
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL
_cell_angle_alpha                93.609(10)
_cell_angle_beta                 99.887(11)
_cell_angle_gamma                91.441(11)
_cell_formula_units_Z            2
_cell_length_a                   12.856(2)
_cell_length_b                   13.097(2)
_cell_length_c                   18.002(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.92
_cell_volume                     2978.2(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10889
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        31.96
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.913
_exptl_absorpt_correction_T_max  0.0895
_exptl_absorpt_correction_T_min  0.0424
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   1.168
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_refine_ls_number_reflns         8206
_refine_ls_number_restraints     1959
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      0.999
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_obs          0.0786
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2319
_refine_ls_wR_factor_obs         0.1658
_reflns_number_observed          4403
_reflns_number_total             10386
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000673i_4.cif
_cod_data_source_block           DMLG9905
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] 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^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2978.1(7)
_cod_original_formula_sum        'C33 H63 N6 O6 Mn Hg Br4 Cl9'
_cod_database_code               4319174