Diaqua[2,13-dimethyl-3,12,18-triaza-6,9-dioxa-bicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene]magnesium(II) Diperchlorate
Othman, A. H.; Ng, S. W.; Acta Crystallographica Section C 51 (1995) 1059–1060; doi:10.1107/S0108270194014848

data_2003611
_publ_section_title
;Diaqua[2,13-dimethyl-3,12,18-triaza-6,9-dioxa-bicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene]magnesium(II)
 Diperchlorate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1059
_journal_page_last               1060
_journal_paper_doi               10.1107/S0108270194014848
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H25 Cl2 Mg N3 O12'
_chemical_formula_weight         534.59
_chemical_name_systematic
;
 diaqua-2,13-dimethyl-3,12,18-triaza-6,9-dioxabicyclo[12.3.1]octadeca-
 1(18),2,12,14,16-pentaenemagnesium(II) perchlorate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.000(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.964(3)
_cell_length_b                   13.603(1)
_cell_length_c                   10.835(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2335.4(6)
_computing_cell_refinement
'CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection
'CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
MULTAN80 (Main, Fiske, Hull, Lessinger, Germain, Declercq
& Woolfson, 1980)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1589
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_obs          0.0675
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1011P)^2^ + 6.6075P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1994
_refine_ls_wR_factor_obs         0.1700
_reflns_number_observed          1075
_reflns_number_total             1526
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1014.cif
_cod_data_source_block           ta1014
_cod_original_cell_volume        2335.5(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003611