(Pyrazole-κ<i>N</i>^2^)[<i>N</i>-salicylidene-κ<i>O</i>-(<i>S</i>)-alaninato-κ^2^<i>N</i>,<i>O</i>]copper(II) Dihydrate and (Pyrazole-κ<i>N</i>^2^)[<i>N</i>-salicylidene-κ<i>O</i>-(<i>R</i>,<i>S</i>)-alaninato-κ^2^<i>N</i>,<i>O</i>]copper(II) Pyrazole Solvate
Warda, S. A.; Friebel, C.; Sivý, J.; Plesch, G.; Bláhová, M.; Acta Crystallographica Section C 53 (1997) 50–54; doi:10.1107/S0108270196010992

data_2005870
_publ_section_title
;(Pyrazole-\k<i>N</i>^2^)[<i>N</i>-salicylidene-\k<i>O</i>-(<i>S</i>)-alaninato-\k^2^<i>N</i>,<i>O</i>]copper(II)
 Dihydrate and
 (Pyrazole-\k<i>N</i>^2^)[<i>N</i>-salicylidene-\k<i>O</i>-(<i>R</i>,<i>S</i>)-alaninato-\k^2^<i>N</i>,<i>O</i>]copper(II)
 Pyrazole Solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              50
_journal_page_last               54
_journal_paper_doi               10.1107/S0108270196010992
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C10 H9 N1 O3) (C3 H4 N2)] , 2H2 O'
_chemical_formula_structural     C13H13CuN3O3.2H2O
_chemical_formula_sum            'C13 H17 Cu N3 O5'
_chemical_formula_weight         358.84
_chemical_name_systematic
;
 (Pyrazole-\kN^2^)[N-salicylidene-\kO-(S)-alaninato-\kN,\kO]copper(II)
Dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8781(10)
_cell_length_b                   10.4750(10)
_cell_length_c                   30.2952(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      17.27
_cell_volume                     1548.0(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD-4 (Harms, 1994)'
_computing_molecular_graphics    'XP SHELXTL (Sheldrick, 1996b)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2461
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       Needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.446
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.2840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1166
_refine_ls_wR_factor_obs         0.1152
_reflns_number_observed          2258
_reflns_number_total             2325
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1116.cif
_cod_data_source_block           A
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.2840P] 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^)+(0.0967P)^2^+0.2840P] 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               2005870