Targeted synthesis of a polypyridyl polyoxometalate coordination complex using microwave-assisted reaction conditions
Xu, Jingjing; Gable, Robert W.; Ritchie, Chris; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961801183X

data_2021321
_publ_section_title
;
 Targeted synthesis of a polypyridyl polyoxometalate coordination complex
 using microwave-assisted reaction conditions
;
_journal_coeditor_code           JR3023
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801183X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ba9 [(B W11 O39 Co)3 (C18 H12 N6)], 38H2 O'
_chemical_formula_moiety         'C18 H12 B3 Ba9 Co3 N6 O117 W33, 38(H2 O)'
_chemical_formula_sum            'C18 H88 B3 Ba9 Co3 N6 O155 W33'
_chemical_formula_weight         10381.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
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;
CrysAlis PRO (Rigaku OD, 2015)
;
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CrysAlis PRO (Rigaku OD, 2015)
;
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CrysAlis PRO (Rigaku OD, 2015)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015)
;
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_diffrn_measured_fraction_theta_max 0.784
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'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         76.600
_diffrn_reflns_theta_min         3.722
_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'light green'
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_exptl_crystal_size_mid          0.049
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2947
_refine_ls_wR_factor_ref         0.3339
_reflns_number_gt                11689
_reflns_number_total             30384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3023sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        18424.1(19)
_cod_database_code               2021321
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_cod_database_fobs_code 2021321