Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa-1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato-κ^2^<i>O</i>,<i>O</i>')barium(II) monohydrate
Dennett, Rebecca; James, Leanne; McKee, Vickie; Acta Crystallographica Section E 63 (2007) m1720–m1721; doi:10.1107/S1600536807024270

data_2213891
_publ_section_title
;Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa-1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato-\k^2^<i>O</i>,<i>O</i>')barium(II)
 monohydrate
;
_journal_coeditor_code           LH2395
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1720
_journal_page_last               m1721
_journal_paper_doi               10.1107/S1600536807024270
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (Cl O4)2 (C20 H22 N6) (H2 O)], H2 O'
_chemical_formula_moiety         'C20 H22 Ba N6 2+ , 2(Cl O4 -), 2H2 O'
_chemical_formula_sum            'C20 H26 Ba Cl2 N6 O10'
_chemical_formula_weight         718.71
_chemical_name_systematic
;
Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa-
1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato-
\k^2^<i>O</i>,<i>O</i>')barium(II) monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5247(8)
_cell_length_b                   12.0634(6)
_cell_length_c                   15.8698(8)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.72
_cell_measurement_theta_min      2.40
_cell_volume                     2696.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16000
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.92
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.8059
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0204P)^2^+4.1932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                4120
_reflns_number_total             4334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2395.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213891
_cod_database_fobs_code          2213891