Synthesis, structure and band gap energy of covalently linked cluster-assembled materials.
Mandal, Sukhendu; Reber, Arthur C.; Qian, Meichun; Liu, Ran; Saavedra, Hector M.; Sen, Saikat; Weiss, Paul S.; Khanna, Shiv N.; Sen, Ayusman; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12365–12377; doi:10.1039/c2dt31286g

data_7030294
_publ_section_title
;
 Synthesis, structure and band gap energy of covalently linked
 cluster-assembled materials.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12365
_journal_page_last               12377
_journal_paper_doi               10.1039/c2dt31286g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C40 H72 As14 Cd K2 N8 O12 Rb2'
_chemical_formula_weight         2267.48
_chemical_name_common            cadmiumarsenide
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.112(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.838(2)
_cell_length_b                   20.481(3)
_cell_length_c                   24.628(4)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.902
_cell_measurement_theta_min      2.288
_cell_volume                     7454.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55064
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    7.921
_exptl_absorpt_correction_T_max  0.5698
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.655
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         17914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0738P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                10256
_reflns_number_total             17914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31286g.txt
_cod_data_source_block           compound2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7454.3(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7030294