Bis(nicotinamide-<i>N</i>)bis(salicylato-<i>O</i>,<i>O</i>')copper(II), the Monoclinic Form
Leban, Ivan; Kozlevčar, Bojan; Sieler, Joachim; Šegedin, Primož; Acta Crystallographica Section C 53 (1997) 1420–1422; doi:10.1107/S010827019700615X

data_2006594
_publ_section_title
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 Bis(nicotinamide-<i>N</i>)bis(salicylato-<i>O</i>,<i>O</i>')copper(II),
 the Monoclinic Form
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1420
_journal_page_last               1422
_journal_paper_doi               10.1107/S010827019700615X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C7 H5 O3)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         '(Cu1 2+), (C7 H5 O3 1-)2, (C6 H6 N2 O)2'
_chemical_formula_sum            'C26 H22 Cu N4 O8'
_chemical_formula_weight         582.02
_chemical_name_systematic
;
bis(salicylato)bis(nicotinamide)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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8340(10)
_cell_length_b                   9.7500(10)
_cell_length_c                   12.3810(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1291.7(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable rate \q/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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5720
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      1.49(5)
_exptl_crystal_density_method    'flotation in hexane/CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_obs          .0365
_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^)+(0.0183P)^2^+1.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0811
_refine_ls_wR_factor_obs         .0757
_reflns_number_observed          2003
_reflns_number_total             2337
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1233.cif
_cod_data_source_block           cryV32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.2159P] 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^)+(0.0183P)^2^+1.2159P] 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_original_formula_sum        'C26 H22 Cu1 N4 O8'
_cod_database_code               2006594