[<i>N</i>,<i>N</i>-Bis(3,5-dimethylpyrazol-1-ylmethyl)-1-hydroxy-2-aminoethane](3,5-dimethylpyrazole)copper(II) Diperchlorate
Boyd, Peter D. W.; Burrell, Anthony K.; Rickard, Clifton E. F.; Acta Crystallographica Section C 53 (1997) 1549–1551; doi:10.1107/S0108270197007932

data_2006699
_publ_section_title
;[<i>N</i>,<i>N</i>-Bis(3,5-dimethylpyrazol-1-ylmethyl)-1-hydroxy-2-aminoethane](3,5-dimethylpyrazole)copper(II)
 Diperchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1549
_journal_page_last               1551
_journal_paper_doi               10.1107/S0108270197007932
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C5 H8 N2)(C14 H23 N5 O1)] (Cl1 O4)2'
_chemical_formula_sum            'C19 H31 Cl2 Cu N7 O9'
_chemical_formula_weight         635.95
_chemical_name_systematic
;
Copper(II) (N,N-bis(3,5-dimethylpyrazolyl-1-ylmethyl)-1-hydroxy-
2-aminoethane)(3,5-dimethyl-pyrazol) bis(perchlorate)
;
_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
_cell_angle_alpha                95.6550(10)
_cell_angle_beta                 94.8380(10)
_cell_angle_gamma                89.5670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4923(5)
_cell_length_b                   14.3227(7)
_cell_length_c                   8.1715(4)
_cell_measurement_reflns_used    5784
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.4
_cell_volume                     1333.72(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'Area detector'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13652
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   'Empirical (Blessing, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          .0398
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^+2.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1161
_refine_ls_wR_factor_obs         .1125
_reflns_number_observed          4921
_reflns_number_total             5426
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1152.cif
_cod_data_source_block           kh1152
_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^)+(0.0625P)^2^+2.0217P] 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^)+(0.0625P)^2^+2.0217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1333.70(10)
_cod_database_code               2006699