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_4319173
_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            'C30 H60 Cl4 Co Hg N6 O6'
_chemical_formula_weight         1002.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.760(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.015(2)
_cell_length_b                   14.6649(13)
_cell_length_c                   19.457(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.91
_cell_volume                     4473.7(12)
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8157
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        9.82
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_T_max  0.1447
_exptl_absorpt_correction_T_min  0.0874
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7021
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_obs         0.0880
_reflns_number_observed          5104
_reflns_number_total             7855
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000673i_3.cif
_cod_data_source_block           DMLG9904
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0365P)^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^)+(0.0365P)^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        4473.9(11)
_cod_original_formula_sum        'C30 H60 N6 O6 Co Hg Cl4'
_cod_database_code               4319173