Synthesis, crystal structure, magnetic and electrochemical studies of two copper complexes with carboxylate rich dinucleating ligand
Rebecca A. Joy; Hadi Arman; Shengchang Xiang; Ghezai T. Musie; Inorganica Chimica Acta 393 (2012) 220–228; doi:

data_1512733
_publ_section_title
;
 Synthesis, crystal structure, magnetic and electrochemical studies of two
 copper complexes with carboxylate rich dinucleating ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              220
_journal_page_last               228
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety
'C92 H86 Cu8 N8 Na4 O48, 18(H O), 2 (H2 O), 17(O)'
_chemical_formula_sum            'C92 H108 Cu8 N8 Na4 O84'
_chemical_formula_weight         3270.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                110.287(2)
_cell_angle_beta                 103.704(3)
_cell_angle_gamma                102.243(2)
_cell_formula_units_Z            1
_cell_length_a                   14.177(3)
_cell_length_b                   18.009(4)
_cell_length_c                   18.663(5)
_cell_measurement_reflns_used    15258
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.3
_cell_volume                     4109.6(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26172
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.035
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+57.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                11518
_reflns_number_total             12750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-220-228-2.cif
_cod_data_source_block           Na2Cu2ccdpOH2
_cod_database_code               1512733