Bis[bis(2-pyridyl)methanediol-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II) bis(adamantane-1-carboxylate)
Tong, Ming-Liang; Zhou, Ai-Ju; Hu, Sheng; Acta Crystallographica Section E 60 (2004) m657–m658; doi:10.1107/S1600536804009237

data_2203689
_publ_section_title
;
 Bis[bis(2-pyridyl)methanediol-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)
 bis(adamantane-1-carboxylate)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m657
_journal_page_last               m658
_journal_paper_doi               10.1107/S1600536804009237
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C11 H10 N2 O2)2] (C11 H15 O2)2'
_chemical_formula_moiety         'C22 H20 Cu N4 O4 2+ , 2C11 H15 O2 -'
_chemical_formula_sum            'C44 H50 Cu N4 O8'
_chemical_formula_weight         826.42
_chemical_name_systematic
;
Bis[bis(2-pyridyl)methanediol-\k^3^N,N',O]copper(II)
bis(adamantane-1-carboxylate)
;
_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                 118.576(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.947(5)
_cell_length_b                   11.5988(17)
_cell_length_c                   15.284(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.0
_cell_volume                     3883.8(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9994
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.043
_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^)+(0.053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                3389
_reflns_number_total             4078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6199.cif
_cod_data_source_block           I
_cod_original_cell_volume        3883.8(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203689
_cod_database_fobs_code          2203689