Structure of (<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)silver(II) diperchlorate dihydrate
Po, H. N.; Shen, S.-C.; Doedens, R. J.; Acta Crystallographica Section C 49 (1993) 1914–1916; doi:10.1107/S0108270193004342

data_2001208
_publ_section_title
;Structure of
 (<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)silver(II)
 diperchlorate dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1914
_journal_page_last               1916
_journal_paper_doi               10.1107/S0108270193004342
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H36 Ag1 N4,2(Cl O4),2(H2 O)'
_chemical_formula_sum            'C16 H40 Ag Cl2 N4 O10'
_chemical_formula_weight         627.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.012(2)
_cell_length_b                   8.7156(11)
_cell_length_c                   19.130(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.7
_cell_volume                     2669.7(6)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3505
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.01
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       Rhombus
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.20
_refine_diff_density_max         '1.80 near Ag'
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1863
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[\s^2^(F)+0.00038F^2^]^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0729
_reflns_number_observed          1863
_reflns_number_total             3505
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hh1059.cif
_cod_data_source_block           hh1059_structure_1_of_1
_cod_depositor_comments
;
 Correcting the symmetry operation list to match that of the '-P 2n 2ab'
 space group.

 Antanas Vaitkus,
 2017-07-11

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F)+0.00038F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=[\s^2^(F)+0.00038F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H40 Ag1 Cl2 N4 O10'
_cod_database_code               2001208