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_2018267
_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          '[Co (C6 H21 B6 N3 O13)]'
_chemical_formula_moiety         'C6 H21 B6 Co N3 O13'
_chemical_formula_sum            'C6 H21 B6 Co N3 O13'
_chemical_formula_weight         467.05
_chemical_name_common
;
[tris(2-aminoethoxy)trihydroxyhexaborato]cobalt(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]cobalt(II)
;
_space_group_IT_number           205
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_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
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_cell_measurement_temperature    293(2)
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_cell_volume                     3567.3(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale pink'
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0363P)^2^+1.7020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                1025
_reflns_number_total             1057
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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_cod_database_fobs_code          2018267