<i>trans</i>-Diaquabis(nicotinamide-<i>N</i>)bis(salicylato-<i>O</i>)copper(II)
Petrovčič, Nina; Kozlevčar, Bojan; Golič, Ljubo; Leban, Ivan; Šegedin, Primož; Acta Crystallographica Section C 55 (1999) 176–178; doi:10.1107/S0108270198011640

data_2008136
_publ_section_title
<i>trans</i>-Diaquabis(nicotinamide-<i>N</i>)bis(salicylato-<i>O</i>)copper(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              176
_journal_page_last               178
_journal_paper_doi               10.1107/S0108270198011640
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cu(C7 H5 O3 )2 (C6 H6 N2 O)2 (H2O)2 ]'
_chemical_formula_sum            'C26 H26 Cu N4 O10'
_chemical_formula_weight         618.05
_chemical_name_systematic
;
trans-diaquabis(nicotinamide-N)bis(salicylato-O)copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4420(10)
_cell_length_b                   18.2900(10)
_cell_length_c                   10.2840(10)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     1353.7(2)
_computing_cell_refinement
;
PARAM of XRAY76 (Stewart et al., 1976)
;
_computing_data_collection       'CAD-4 Software'
_computing_data_reduction
;
NRCVAX (Gabe et al., 1989)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1971)
;
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12907
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type
'integration (ABSORP, NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      1.52(5)
_exptl_crystal_density_method    'flotation in chlorobenzene/CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.662
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.450(10)
_refine_ls_extinction_coef       0.0051(13)
_refine_ls_extinction_method     'SHELX97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.1633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                5060
_reflns_number_total             6468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1276.cif
_cod_data_source_block           v58a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.1633P] 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^)+(0.0599P)^2^+0.1633P] 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_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008136
_cod_database_fobs_code          2008136