Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methylpyrrolidin-2-one
Butcher, Ray J.; Purdy, Andrew P.; Brown, Paul A.; Gunlycke, Daniel; Acta Crystallographica Section E 77 (2021) 70–74; doi:10.1107/S205698902001628X

data_2243712
_publ_section_title
;
 Synthesis, structure, and theoretical studies of a calcium complex of a
 unique dianion derived from 1-methylpyrrolidin-2-one
;
_journal_coeditor_code           PK2649
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              70
_journal_page_last               74
_journal_paper_doi               10.1107/S205698902001628X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Ca (C10 H8 N2 O2 S2) (C5 H9 N O)4]'
_chemical_formula_moiety         'C30 H44 Ca N6 O6 S2'
_chemical_formula_sum            'C30 H44 Ca N6 O6 S2'
_chemical_formula_weight         688.91
_chemical_name_systematic
<i>catena</i>-Poly[[tetrakis(1-methylpyrrolidin-2-one-\k<i>O</i>)calcium(II)]-\m-(<i>E</i>)-1,1'-dimethyl-2,2'-dioxo-1,1',2,2'-tetrahydro-[3,3'-bipyrrolylidene]-5,5'-bis(thiolato)-\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      triclinic
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_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
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;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
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;
SHELXTL (Sheldrick 2008)
;
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SHELXTL (Sheldrick 2008)
;
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;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick 2015a)
;
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_diffrn_reflns_theta_max         28.281
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;
(SADABS; Sheldrick, 1996)
;
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_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+10.0576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3009
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