Di-μ-hydroxido-bis{[bis(6-methyl-2-pyridylmethyl)(2-phenylethyl)amine-κ^3^<i>N</i>',<i>N</i>'',<i>N</i>''']copper(II)} bis(perchlorate)
García, Ana María; Manzur, Jorge; Vega, Andrés; Acta Crystallographica Section C 63 (2007) m335–m337; doi:10.1107/S0108270107025929

data_2016020
_publ_section_title
;Di-\m-hydroxido-bis{[bis(6-methyl-2-pyridylmethyl)(2-phenylethyl)amine-\k^3^<i>N</i>',<i>N</i>'',<i>N</i>''']copper(II)}
 bis(perchlorate)
;
_journal_coeditor_code           BG3038
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m335
_journal_page_last               m337
_journal_paper_doi               10.1107/S0108270107025929
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (O H)2 (C22 H25 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C44 H52 Cu2 N6 O2 2+ , 2Cl O4 -'
_chemical_formula_sum            'C44 H52 Cl2 Cu2 N6 O10'
_chemical_formula_weight         1022.92
_chemical_name_systematic
;
Di-\m-hydroxo-bis{[bis(6-methyl-2-pyridylmethyl)(2-phenylethyl)amine-
\k^3^N',N'',N''']copper(II)} bis(perchlorate)
;
_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'
_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                 103.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9239(11)
_cell_length_b                   16.5696(19)
_cell_length_c                   13.9248(16)
_cell_measurement_reflns_used    2100
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.531
_cell_measurement_theta_min      2.792
_cell_volume                     2229.0(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13767
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2909
_reflns_number_total             3964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016020
_cod_database_fobs_code          2016020