<i>In situ</i> synthesis of mononuclear copper(II) complexes of the new tridentate ligand bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]amine
Yu, Fan; Acta Crystallographica Section C 67 (2011) m331–m334; doi:10.1107/S0108270111031519

data_2018265
_publ_section_title
;
 <i>In situ</i> synthesis of mononuclear copper(II) complexes of the new
 tridentate ligand bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]amine
;
_journal_coeditor_code           YF3005
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m331
_journal_page_last               m334
_journal_paper_doi               10.1107/S0108270111031519
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (Cl O4) (C5 H8 N2) (C12 H19 N5)] Cl O4'
_chemical_formula_moiety         'C17 H27 Cl Cu N7 O4 +, Cl O4 -'
_chemical_formula_sum            'C17 H27 Cl2 Cu N7 O8'
_chemical_formula_weight         591.91
_chemical_name_systematic
;
{bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]amine}(3,5-
dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(perchlorato-\k<i>O</i>)copper(II)
perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.938(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.574(3)
_cell_length_b                   8.5769(4)
_cell_length_c                   15.6610(10)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9261
_cell_measurement_theta_min      2.2751
_cell_volume                     4853.0(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       \w
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2699
_reflns_number_total             4701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3005.cif
_cod_data_source_block           I
_cod_original_cell_volume        4853.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018265
_cod_database_fobs_code          2018265