Bromo(n-propionamido-α-alaninato)copper(II) and its Hydrate
Chen, W.; Lim, M.-C.; Acta Crystallographica Section C Crystal Structure Communications 53 (1997) 537–; doi:10.1107/S0108270196015429

data_2021869
_publ_section_title
;
 Bromo(n-propionamido-\a-alaninato)copper(II) and its Hydrate
;
_journal_coeditor_code           DE1047
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              537
_journal_paper_doi               10.1107/S0108270196015429
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Br (C6 H11 N2 O3)] , H2 O'
_chemical_formula_moiety         'Cu Br C~6~H~11~N~2~O~3~,H~2~O'
_chemical_formula_sum            'C6 H13 Br Cu N2 O4'
_chemical_formula_weight         320.63
_chemical_name_systematic
;
 'Bromo-n-propionamido-\a-alaninatocopper(II) hydrate'
;
_space_group_IT_number           19
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_computing_molecular_graphics
'ORTEP (Johnson, 1965) in SHELXTL/PC (Sheldrick, 1990b)'
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_exptl_crystal_colour            'Deep blue'
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1148
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1047sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. A new data item '_refine_ls_weighting_details' was created
with the value set to 'w = 1/[\s^2^(Fo^2^)+(0.0900P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1092.7(2)
_cod_database_code               2021869