Dimeric (pyrazole-<i>N</i>^2^)(<i>N</i>-salicylidene-2,2-dimethylglycinato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II) pyrazole solvate
Elizabeth Hill; Warda, Salam A.; Acta Crystallographica Section C 55 (1999) 1431–1434; doi:10.1107/S0108270199006988

data_2008969
_publ_section_title
;Dimeric
 (pyrazole-<i>N</i>^2^)(<i>N</i>-salicylidene-2,2-dimethylglycinato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
 pyrazole solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1431
_journal_page_last               1434
_journal_paper_doi               10.1107/S0108270199006988
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C11 H11 NO3)2 (C3 H4 N2)2], 2C3 H4 N2 '
_chemical_formula_moiety         'C28 H30 Cu2 N6 O6 , 2C3 H4 N2'
_chemical_formula_sum            'C34 H38 Cu2 N10 O6'
_chemical_formula_weight         809.82
_chemical_name_systematic
;
 (Pyrazole-N^2^)(2,2-dimethyl-N-salicylideneglycinato-O,N,O')copper(II)
 pyrazole solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.864(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4095(9)
_cell_length_b                   12.3701(6)
_cell_length_c                   13.1335(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1851.3(2)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997a)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997b)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997c)'
_computing_molecular_graphics    'XP  in SHELXTL  (Siemens, 1996b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 70
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image Plate Scans, Stoe IPDS'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13085
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP IN SHELXTL; Siemens, 1996a)'
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2529
_reflns_number_total             3274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1292.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration'
changed to 'integration' 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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008969