(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ^8^<i>N</i>~2~,<i>O</i>~6~)rubidium 4,4'-bipyridinidyl
Mayer, Kerstin; Klein, Wilhelm; Fässler, Thomas F.; IUCrData 1 (2016) x160505–; doi:10.1107/S2414314616005058

data_1542980
_publ_section_title
;
 (4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-\k^8^<i>N</i>~2~,<i>O</i>~6~)rubidium
 4,4'-bipyridinidyl
;
_journal_coeditor_code           WM4010
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160505
_journal_paper_doi               10.1107/S2414314616005058
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Rb (C18 H36 N2 O6)] (C10 H8 N2)'
_chemical_formula_moiety         'C18 H36 N2 O6 Rb +, C10 H8 N2 -'
_chemical_formula_sum            'C28 H44 N4 O6 Rb'
_chemical_formula_weight         618.14
_chemical_name_systematic
'(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-\k^8^<i>N</i>~2~,<i>O</i>~6~)rubidium 4,4'-bipyridinidyl'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.950(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2326(4)
_cell_length_b                   8.0250(3)
_cell_length_c                   16.3653(7)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      3.12
_cell_volume                     1474.34(10)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f- and \w-rotation'
_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  0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.827
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001).
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0338P)^2^+0.2598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2530
_reflns_number_total             2895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4010sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1542980
_cod_database_fobs_code          1542980
_shelx_hkl_checksum              61106
_shelx_res_checksum              83384