Two- and three-dimensional non-interpenetrating open-networks self- assembled by μ4-hexamethylenetetramine (hmt). Syntheses and structures of [Ag2(μ4-hmt)(SO4)(H2O)]·4H2O and [Ag2(μ4-hmt)(μ-O2CMe)]MeCO2·4.5H2O
Tong, Ming-Liang; Zheng, Shao-Liang; Chen, Xiao-Ming; Chemical Communications  (1999) 561–; doi:10.1039/a900508k

data_7110459
_publ_section_title
;
 Two- and three-dimensional non-interpenetrating open-networks self-
 assembled by \m4-hexamethylenetetramine (hmt). Syntheses and structures
 of [Ag2(\m4-hmt)(SO4)(H2O)]&#x00B7;4H2O and
 [Ag2(\m4-hmt)(\m-O2CMe)]MeCO2&#x00B7;4.5H2O
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              561
_journal_paper_doi               10.1039/a900508k
_journal_year                    1999
_chemical_formula_sum            'C10 H27 Ag2 N4 O8.5'
_chemical_formula_weight         555.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7015(3)
_cell_length_b                   12.1200(2)
_cell_length_c                   12.9889(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     3573.79(9)
_computing_cell_refinement       'SHELXTL Plus (Siemens, 1990)'
_computing_data_collection       'P3/R3 Nicolet (Nicolet XRD, 1980)'
_computing_data_reduction        'SHELXTL Plus (Siemens, 1990)'
_computing_molecular_graphics    'ORTEP-3 (Johnson, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       '\w scan'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3180
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   'y-scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+13.1038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2567
_reflns_number_total             3147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900508ksup1.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorhmobic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+13.1038P] 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^)+(0.0656P)^2^+13.1038P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C10 H27 Ag2 N4 O8.50'
_cod_database_code               7110459