<i>trans</i>-Bis(acetato-<i>O</i>)bis(2-amino-6-methylpyridine-<i>N</i>)copper(II)
Lah, Nina; Golič, Ljubo; Šegedin, Primož; Leban, Ivan; Acta Crystallographica Section C 55 (1999) 1056–1058; doi:10.1107/S0108270199004345

data_2008685
_publ_section_title
<i>trans</i>-Bis(acetato-<i>O</i>)bis(2-amino-6-methylpyridine-<i>N</i>)copper(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108270199004345
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C6 H8 N2)2]'
_chemical_formula_moiety         '(Cu 2+), (C2 H3 O2 1-)2, (C6 H8 N2)2'
_chemical_formula_sum            'C16 H22 Cu N4 O4'
_chemical_formula_weight         397.92
_chemical_name_systematic
;
 trans-bis(acetato-O)bis(2-amino-6-methylpyridine-N)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00(6)
_cell_angle_beta                 103.49
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.887(9)
_cell_length_b                   8.358(4)
_cell_length_c                   13.980(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.67
_cell_measurement_theta_min      7.83
_cell_volume                     896.1(13)
_computing_cell_refinement       'XRAY76 (Stewart et al., 1976)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., (1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       'variable \w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8329
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        11
_diffrn_standards_interval_count 600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.503
_refine_ls_extinction_coef       0.0041(15)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                1428
_reflns_number_total             2163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha1255.cif
_cod_data_source_block           n9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.2858P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0451P)^2^+0.2858P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008685
_cod_database_fobs_code          2008685