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_7030292
_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            'C54 H108 As15 Hg K3 N6 O18'
_chemical_formula_weight         2571.15
_chemical_name_common            mercuryarsenide
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.039(2)
_cell_angle_beta                 86.608(2)
_cell_angle_gamma                84.539(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5222(16)
_cell_length_b                   17.3914(18)
_cell_length_c                   17.7070(18)
_cell_measurement_reflns_used    6997
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.817
_cell_measurement_theta_min      2.154
_cell_volume                     4726.8(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    7.026
_exptl_absorpt_correction_T_max  0.4950
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         4.204
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         17508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                13201
_reflns_number_total             17508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31286g.txt
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7030292