The synthesis, spectroscopy and X-ray single crystal structure of catena-[(μ-anacardato)-copper(ii)bipyridine][Cu2{(μ-O2CC6H3(o-OH)(o-C15H31)}4(NC5H5)2].
Malik, Mohammad Azad; O'Brien, Paul; Tuna, Floriana; Pritchard, Robin; Buchweishaija, Joseph; Kimambo, Elianaso; Mubofu, Egid B.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14438–14444; doi:10.1039/c3dt51634b

data_7021942
_publ_section_title
;
 The synthesis, spectroscopy and X-ray single crystal structure of
 catena-[(\m-anacardato)-copper(ii)bipyridine][Cu2{(\m-O2CC6H3(o-OH)(o-C15H31)}4(NC5H5)2].
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14438
_journal_page_last               14444
_journal_paper_doi               10.1039/c3dt51634b
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C98 H150 Cu2 N2 O12'
_chemical_formula_sum            'C98 H150 Cu2 N2 O12'
_chemical_formula_weight         1675.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-12-02T10:06:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.023(2)
_cell_angle_beta                 92.903(2)
_cell_angle_gamma                104.049(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8423(5)
_cell_length_b                   11.7031(7)
_cell_length_c                   19.1273(13)
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2342.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.210545E-1
_diffrn_orient_matrix_UB_12      0.377565E-1
_diffrn_orient_matrix_UB_13      -0.428515E-1
_diffrn_orient_matrix_UB_21      -0.63477E-1
_diffrn_orient_matrix_UB_22      0.326922E-1
_diffrn_orient_matrix_UB_23      0.258347E-1
_diffrn_orient_matrix_UB_31      0.679053E-1
_diffrn_orient_matrix_UB_32      0.729434E-1
_diffrn_orient_matrix_UB_33      0.160212E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11603
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.577
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7365
_refine_ls_number_restraints     316
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.19
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+5.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2704
_reflns_number_gt                3727
_reflns_number_total             7365
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51634b.txt
_cod_data_source_block           robin
_cod_database_code               7021942