Two new transition metal inorganic–organic hybrid borates: [tris(2-aminoethoxy)trihydroxyhexaborato]cobalt(II) and its nickel(II) analogue
Lan, Shao-Min; Di, Wen-Jing; Shao, Zhi-Dong; Liang, Yun-Xiao; Acta Crystallographica Section C 67 (2011) m338–m341; doi:10.1107/S0108270111041072

data_2018268
_publ_section_title
;
 Two new transition metal inorganic--organic hybrid borates:
 [tris(2-aminoethoxy)trihydroxyhexaborato]cobalt(II) and its nickel(II)
 analogue
;
_journal_coeditor_code           BM3109
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m338
_journal_page_last               m341
_journal_paper_doi               10.1107/S0108270111041072
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C6 H21 B6 N3 O13)]'
_chemical_formula_moiety         'C6 H21 B6 Ni N3 O13'
_chemical_formula_sum            'C6 H21 B6 N3 Ni O13'
_chemical_formula_weight         466.83
_chemical_name_common
;
[tris(2-aminoethoxy)trihydroxyhexaborato]nickel(II)
;
_chemical_name_systematic
;
[1,5,9-tris(2-aminoethoxy)-3,7,11-trihydroxy-
3,7,11-tribora-1,5,9-triborata-2,4,6,8,10,12-hexaoxa-13-
oxoniatricyclo[7.3.1.0^5,13^]tridecane]nickel(II)
;
_space_group_IT_number           205
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_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   15.2217(18)
_cell_length_b                   15.2217(18)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.99
_cell_volume                     3526.9(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25821
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+9.9478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                885
_reflns_number_total             1042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3109.cif
_cod_data_source_block           II
_cod_database_code               2018268
_cod_database_fobs_code          2018268