A redetermination of [<i>N</i>,<i>N</i>-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-ylmethyl-κ<i>N</i>^2^)-2-hydroxyethylamine-κ<i>N</i>](3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nitratocopper(II) nitrate
Ramdani, Abdelkrim; El Kodadi, Mohamed; Fouad, Malek; Eddike, Driss; Tillard, Monique; Claude Belin; Acta Crystallographica Section E 61 (2005) m346–m348; doi:10.1107/S1600536805001170

data_2205156
_publ_section_title
;A redetermination of
 [<i>N</i>,<i>N</i>-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-ylmethyl-\k<i>N</i>^2^)-2-hydroxyethylamine-\k<i>N</i>](3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)nitratocopper(II)
 nitrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m346
_journal_page_last               m348
_journal_paper_doi               10.1107/S1600536805001170
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (N1 O3) (C5 H8 N2) (C14 H23 N5 O1)] N O3'
_chemical_formula_moiety         'C19 H31 Cu N8 O4 + , N O3-'
_chemical_formula_sum            'C19 H31 Cu N9 O7'
_chemical_formula_weight         561.07
_chemical_melting_point          462
_chemical_name_systematic
;
(3,5-dimethyl-1H-pyrazole-\kN^2^)[N,N-bis(3,5-dimethyl-1H-pyrazol-1-ylmethyl-
\kN^2^)-2-hydroxyethylamine-\kN]nitratocopper(II) nitrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.400(10)
_cell_angle_beta                 75.910(10)
_cell_angle_gamma                85.680(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3510(10)
_cell_length_b                   11.2200(10)
_cell_length_c                   13.5660(10)
_cell_measurement_reflns_used    17830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.29
_cell_volume                     1229.3(2)
_computing_cell_refinement       'CrysalisRED (Oxford Diffraction, 2001)'
_computing_data_collection       'CrysalisCCD (Oxford Diffraction, 2001)'
_computing_data_reduction        CrysalisRED
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17830
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0861P)^2^+7.0572P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2312
_reflns_number_gt                4170
_reflns_number_total             5106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6154.cif
_cod_data_source_block           I
_cod_database_code               2205156
_cod_database_fobs_code          2205156