Polymeric μ,μ'-Pyrazine-<i>N</i>,<i>N</i>'-bis(<i>N</i>-salicylidene-<i>R</i>,<i>S</i>-alaninato)copper(II) Tetrahydrate
Warda, Salam A.; Acta Crystallographica Section C 54 (1998) 302–304; doi:10.1107/S0108270197015783

data_2007093
_publ_section_title
;Polymeric
 \m,\m'-Pyrazine-<i>N</i>,<i>N</i>'-bis(<i>N</i>-salicylidene-<i>R</i>,<i>S</i>-alaninato)copper(II)
 Tetrahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               304
_journal_paper_doi               10.1107/S0108270197015783
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 (C10 H9 N O3)2 (C4 H4 N2)] , 4H2 O'
_chemical_formula_sum            'C24 H30 Cu2 N4 O10'
_chemical_formula_weight         661.60
_chemical_name_systematic
;
 \m, \m'-Pyrazine-bis(N-salicylidene-R,S-alaninato-copper(II)) tetrahydrate
;
_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                70.474(8)
_cell_angle_beta                 81.000(8)
_cell_angle_gamma                89.478(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7750(5)
_cell_length_b                   8.1044(7)
_cell_length_c                   11.6240(9)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.67
_cell_volume                     681.09(10)
_computing_cell_refinement       'IPDS software'
_computing_data_collection       'IPDS software (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS software'
_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 60
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8132
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   'Integration (XPREP SHELXTL; Siemens, 1996a)'
_exptl_crystal_colour            'Clear green'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2186
_reflns_number_total             3033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1252.cif
_cod_data_source_block           I
_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:

'_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_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^)+(0.0386P)^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^)+(0.0386P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

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

2019-11-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H15 Cu N2 O5'
_cod_original_formula_weight         330.80
_cod_original_formula_units_Z            2
_cod_original_cell_volume        681.09(9)
_cod_database_code               2007093