Di-μ-methoxo-bis({<i>N</i>,<i>N</i>'-bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-κ^3^<i>N</i>}copper(II)) bis(hexafluorophosphate)
Kim, Jun Hwan; Roh, Soo-Gyun; Jeong, Jong Hwa; Acta Crystallographica Section C 56 (2000) e543–e544; doi:10.1107/S0108270100014815

data_2011632
_publ_section_title
;Di-\m-methoxo-bis({<i>N</i>,<i>N</i>'-bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-\k^3^<i>N</i>}copper(II))
 bis(hexafluorophosphate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e543
_journal_page_last               e544
_journal_paper_doi               10.1107/S0108270100014815
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C14 H23 N5)2 (C H3 O)2] (P F6)2'
_chemical_formula_moiety         'C30 H52 Cu2 N10 O2 2+, 2P2 F6 1-'
_chemical_formula_sum            'C30 H52 Cu2 F12 N10 O2 P2'
_chemical_formula_weight         1001.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1607(7)
_cell_length_b                   12.7860(9)
_cell_length_c                   23.3160(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      9.8
_cell_volume                     4519.7(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0071
_diffrn_reflns_av_sigmaI/netI    .1092
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4256
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal rod'
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .984
_refine_diff_density_min         -.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          .149
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0720P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .189
_reflns_number_gt                2065
_reflns_number_total             4174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0421.cif
_cod_data_source_block           I
_cod_database_code               2011632
_cod_database_fobs_code          2011632