The molecular structure of high-spin (<i>S</i> = <b>5</b> øver <b>2</b>) manganese(II) phthalocyanine in tetrabutylammonium bromido(phthalocyaninato)manganese(II)
Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.; Acta Crystallographica Section C 70 (2014) 449–451; doi:10.1107/S2053229614007475

data_2019467
_publ_section_title
;
 The molecular structure of high-spin (<i>S</i> = <b>5</b> \/over
 <b>2</b>) manganese(II) phthalocyanine in tetrabutylammonium
 bromido(phthalocyaninato)manganese(II)
;
_journal_coeditor_code           KY3049
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              449
_journal_page_last               451
_journal_paper_doi               10.1107/S2053229614007475
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C16 H36 N) [Mn Br (C32 H16 N8)]'
_chemical_formula_moiety         'C16 H36 N +, C32 H16 Br Mn N8 -'
_chemical_formula_sum            'C48 H52 Br Mn N9'
_chemical_formula_weight         889.83
_chemical_name_systematic
;
Tetrabutylammonium bromido(phthalocyaninato)manganese(II)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.35.19 (release 27-10-2011
CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)
;
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
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_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w
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_diffrn_reflns_limit_k_min       -19
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81644
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0391P)^2^+4.0067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             12813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3049sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019467.cif.'
_cod_original_cell_volume        4273.5(13)
_cod_database_code               2019467
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