Structure of [(2<i>S</i>,4<i>R</i>)-γ-hydroxynorvalinato][(2<i>R</i>,4<i>S</i>)-γ-hydroxynorvalinato]copper(II)
Deljac, A.; Kaitner, B.; Kirin, S. I.; Meštrović, E.; Acta Crystallographica Section C 49 (1993) 1354–1357; doi:10.1107/S0108270193000381

data_2001535
_publ_section_title
;Structure of
 [(2<i>S</i>,4<i>R</i>)-\g-hydroxynorvalinato][(2<i>R</i>,4<i>S</i>)-\g-hydroxynorvalinato]copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1354
_journal_page_last               1357
_journal_paper_doi               10.1107/S0108270193000381
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H20 Cu N2 O6'
_chemical_formula_sum            'C10 H20 Cu N2 O6'
_chemical_formula_weight         327.82
_chemical_name_systematic
;
[(2S,4R)-\g-hydroxynorvalinato-(2R,4S)-\g-hydroxynorvalinato]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.75(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.353(4)
_cell_length_b                   6.3340(10)
_cell_length_c                   10.044(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      5
_cell_volume                     729.9(3)
_computing_cell_refinement       'Enraf-Nonius SDP software 1976'
_computing_data_collection       'Enraf-Nonius SDP software 1976'
_computing_data_reduction        'Enraf-Nonius SDP software 1976'
_computing_molecular_graphics    'NRCVAX ORTEPII and PLUTON program'
_computing_publication_material  'NRCVAX TABLES, DISANG and UTILTY'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1592
_diffrn_reflns_theta_max         54
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.5194
_exptl_absorpt_correction_T_max  .9996
_exptl_absorpt_correction_T_min  .8216
_exptl_absorpt_correction_type   'based on \y scans'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.51
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    'noref except for HO3'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1100
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         .027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0008F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1480
_reflns_number_total             1592
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            ka1023.cif
_cod_data_source_block           EM923SK1
_cod_depositor_comments
;

  Commenting out extra symmetry operators. Packing and brutto formulae
  are OK after this change.

  Saulius Gra\<zulis
  2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0008F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0008F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001535