Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II) bis(hexafluoridophosphate) trihydrate: a powder study
Kurochkina, Nadezhda M.; Kuzovlev, Andrey S.; Puryaeva, Tamara P.; Velikodny, Yurii A.; Chernyshev, Vladimir V.; Acta Crystallographica Section E 65 (2009) m1349–m1350; doi:10.1107/S1600536809040926

data_2223726
_publ_section_title
;Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II)
 bis(hexafluoridophosphate) trihydrate: a powder study
;
_journal_coeditor_code           ER2073
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1349
_journal_page_last               m1350
_journal_paper_doi               10.1107/S1600536809040926
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C30 H31 N3 O6)2] (P F6)2, 3H2 O'
_chemical_formula_moiety         'C60 H62 Cd N6 O12 2+, 2(F6 P -), 3(H2 O)'
_chemical_formula_sum            'C60 H68 Cd F12 N6 O15 P2'
_chemical_formula_weight         1515.54
_chemical_name_common
;
Bis[4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine]cadmium(II)
bis(hexafluoridophosphate) trihydrate
;
_chemical_name_systematic
;Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-
15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II)
 bis(hexafluoridophosphate)
trihydrate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.720(3)
_cell_length_b                   21.101(3)
_cell_length_c                   24.795(5)
_cell_measurement_reflns_used    2031
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      40.00
_cell_measurement_theta_min      3.57
_cell_volume                     6655(2)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection       'Huber G640 (Huber, 2002)'
_computing_data_reduction        'Huber G640 (Huber, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'MRIA (Zlokazov & Chernyshev, 1992) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution
'Simulated annealing (Zhukov <i>et al.</i>,  2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_exptl_absorpt_coefficient_mu    3.983
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_pd_char_colour                  colourless
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        80.00
_pd_meas_2theta_range_min        4.00
_pd_meas_number_of_points        7601
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             295(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        80.00
_pd_proc_2theta_range_min        4.00
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0196
_pd_proc_ls_prof_wR_expected     0.0146
_pd_proc_ls_prof_wR_factor       0.0244
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
thin layer in the specimen holder of the camera
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.6687
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    45
_refine_ls_number_parameters     184
_refine_ls_number_restraints     197
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            er2073.cif
_cod_data_source_block           I
_cod_database_code               2223726