Structural complexity in indium selenides prepared using bicyclic amines as structure-directing agents.
Ewing, S. J.; Vaqueiro, P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1592–1600; doi:10.1039/c4dt02819h

data_7033169
_publ_section_title
;
 Structural complexity in indium selenides prepared using bicyclic amines
 as structure-directing agents.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1592
_journal_page_last               1600
_journal_paper_doi               10.1039/c4dt02819h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H38 In5 N6 Na1 Se9'
_chemical_formula_sum            'C18 H38 In5 N6 Na Se9'
_chemical_formula_weight         1646.27
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.459(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.123(2)
_cell_length_b                   20.189(2)
_cell_length_c                   12.1666(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3674.3(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22829
_diffrn_reflns_theta_full        30.030
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_min         1.694
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.041
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0912
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0007984
_refine_ls_shift/su_mean         0.0000260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.267 0.583E-01 0.130 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0434
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0289
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4408
_reflns_number_total             5612
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.84
_oxford_diffrn_Wilson_scale      1506.71
_oxford_refine_ls_r_factor_ref   0.0270
_oxford_refine_ls_scale          0.03428(3)
_oxford_reflns_number_all        5597
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4dt02819h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033166--7033170.cif.'
_cod_original_cell_volume        3674.4(9)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C18 H38 In5 N6 Na1 Se9'
_cod_database_code               7033169
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
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_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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