Decanuclear Copper Framework Supported by a Tripodal Adenine Ligand
Ashutosh Kumar Mishra; Sandeep Verma; Inorganic Chemistry 49 (2010) 3691–3693; doi:10.1021/ic100254t

data_4315343
_publ_section_title
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 Decanuclear Copper Framework Supported by a Tripodal Adenine Ligand
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3691
_journal_page_last               3693
_journal_paper_doi               10.1021/ic100254t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C144 H176 Cl16 Cu10 N60 O2, 2(H4 O), 4(O)'
_chemical_formula_sum            'C144 H184 Cl16 Cu10 N60 O8'
_chemical_formula_weight         4086.11
_chemical_name_common            'Trisadenine copper complex 2'
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.298(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.558(5)
_cell_length_b                   24.321(5)
_cell_length_c                   32.852(8)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.0
_cell_volume                     17674(7)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            57958
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8653
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8376
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         21998
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+94.2768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                11210
_reflns_number_total             21998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100254t_si_003_2.cif
_cod_data_source_block           Trisadenine_copper_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        17675(7)
_cod_database_code               4315343