Structure of (pyrazole-κ<i>N</i>^2^)[(<i>S</i>)-<i>N</i>-salicylidene-κ<i>O</i>-alaninato(2–)-κ<i>N</i>,κ<i>O</i>]copper(II)–pyrazole (1/1)
Kettmann, V.; Frešová, E.; Bláhová, M.; Krätsmár-Šmogrovič, J.; Acta Crystallographica Section C 49 (1993) 1932–1934; doi:10.1107/S0108270193003476

data_2001216
_publ_section_title
;Structure of
 (pyrazole-\k<i>N</i>^2^)[(<i>S</i>)-<i>N</i>-salicylidene-\k<i>O</i>-alaninato(2--)-\k<i>N</i>,\k<i>O</i>]copper(II)--pyrazole
 (1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1932
_journal_page_last               1934
_journal_paper_doi               10.1107/S0108270193003476
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H17 Cu N5 O3'
_chemical_formula_weight         390.9
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 94.82(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.100(2)
_cell_length_b                   10.051(4)
_cell_length_c                   16.453(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     840.4(6)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2105
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      1.55
_exptl_crystal_description       Needle-like
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     294
_refine_ls_number_reflns         1444
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0009|F|^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1444
_reflns_number_total             1962
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1037.cif
_cod_data_source_block           du1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.0009|F|^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)+0.0009|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        840.0(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2001216