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_2021868
_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)]'
_chemical_formula_moiety         'Cu Br C~6~H~11~N~2~O~3~'
_chemical_formula_sum            'C6 H11 Br Cu N2 O3'
_chemical_formula_weight         302.62
_chemical_name_systematic
;
 Bromo-n-propionamido-\a-alaninatocopper(II)
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_gamma                90.00
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_cell_length_a                   6.8175(8)
_cell_length_b                   10.762(2)
_cell_length_c                   13.710(2)
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_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     1005.9(3)
_computing_cell_refinement       'CAD-4 VAX/PC Software'
_computing_data_collection       'CAD-4 VAX/PC Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP (Johnson, 1965) in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      300(2)
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_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.120
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Rectangular plate'
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_refine_diff_density_max         0.374
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_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(2)
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_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
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_refine_ls_number_reflns         1216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0180P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_obs         0.0516
_reflns_number_observed          1066
_reflns_number_total             1216
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1047sup1.cif
_cod_data_source_block           1
_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^)+(0.0180P)^2^+1.1000P] 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^)+(0.0180P)^2^+1.1000P] 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        1006.0(3)
_cod_database_code               2021868