First-row transition metal-pyridine (py)-sulfate [(py)<sub>x</sub>M](SO<sub>4</sub>) complexes (M = Ni, Cu and Zn): crystal field theory in action.
Roy, Mrittika; Pham, Duyen N. K.; Kreider-Mueller, Ava; Golen, James A.; Manke, David R.; Acta crystallographica. Section C, Structural chemistry 74 (2018) 263–268; doi:10.1107/S2053229618001547

data_2311982
_publ_section_title
;
 First-row transition metal-pyridine (py)-sulfate
 [(py)<sub>x</sub>M](SO<sub>4</sub>) complexes (M = Ni, Cu and Zn):
 crystal field theory in action.
;
_journal_coeditor_code           FN3254
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              263
_journal_page_last               268
_journal_paper_doi               10.1107/S2053229618001547
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 (S O4)2 (C5 H5 N1)6]'
_chemical_formula_moiety         'C30 H30 Cu2 N6 O8 S2'
_chemical_formula_sum            'C30 H30 Cu2 N6 O8 S2'
_chemical_formula_weight         793.80
_chemical_name_systematic
;
Di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>-bis[tris(pyridine-\k<i>N</i>)copper(II)]
;
_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'
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
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SAINT (Bruker, 2016)
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APEX2 (Bruker, 2016)
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SAINT (Bruker, 2016)
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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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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measurement_device_type  'Bruker CMOS'
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_diffrn_radiation_type           MoK\a
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;
(SADABS; Bruker, 2014)
;
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
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_refine_ls_restrained_S_all      1.061
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+1.4607P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2614
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3254sup1.cif
_cod_data_source_block           UMD1091_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311982
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.742
_shelx_hkl_checksum              7903
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_shelxl_version_number           2014/6