Bis(3,5-dimethylpyrazole-<i>N</i>^2^)(2,2-dimethyl-<i>N</i>-salicylideneglycinato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
Warda, Salam A.; Acta Crystallographica Section C 54 (1998) 916–918; doi:10.1107/S0108270198001942

data_2007444
_publ_section_title
Bis(3,5-dimethylpyrazole-<i>N</i>^2^)(2,2-dimethyl-<i>N</i>-salicylideneglycinato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              916
_journal_page_last               918
_journal_paper_doi               10.1107/S0108270198001942
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C11 H11 N1 O3) (C5 H8 N2)2]'
_chemical_formula_moiety         'C21 H27 Cu N5 O3'
_chemical_formula_sum            'C21 H27 Cu N5 O3'
_chemical_formula_weight         461.02
_chemical_name_systematic
;Bis(3,5-dimethylpyrazole-N)(N-salicylidene-\a-amino-2-methylpropanoato-O,N,O')-
copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.601(8)
_cell_angle_beta                 93.036(9)
_cell_angle_gamma                92.609(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4468(9)
_cell_length_b                   10.7321(8)
_cell_length_c                   10.9452(9)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.16
_cell_volume                     1106.45(16)
_computing_cell_refinement       'CELL (Stoe, 1997b)'
_computing_data_collection       'EXPOSE (Stoe, 1997a)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997c)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1996b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 70
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image plate'
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11014
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   'integration (Siemens, 1996a)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.0105(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0153P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                2641
_reflns_number_total             4038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1275.cif
_cod_data_source_block           jz1275
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0153P)^2^] 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^)+(0.0153P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007444