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_7033167
_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         'C27 H51 In5 N6 Se9.26'
_chemical_formula_sum            'C27 H51 In5 N6 Se9.26'
_chemical_formula_weight         1764.67
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                105.196(3)
_cell_angle_beta                 100.004(3)
_cell_angle_gamma                109.565(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9401(8)
_cell_length_b                   12.9893(9)
_cell_length_c                   18.1462(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2245.8(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_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  0.077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35949
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         27.863
_diffrn_reflns_theta_min         1.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.057
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1629.384
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.16
_refine_diff_density_min         -2.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1316
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0023341
_refine_ls_shift/su_mean         0.0001151
_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: 
 0.510 0.789E-01 0.208 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1151
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0572
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6393
_reflns_number_total             10404
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0522
_oxford_refine_ls_scale          0.06982(11)
_oxford_reflns_number_all        10372
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4dt02819h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033166--7033170.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7033167
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE 
CONT N(1, X'S, U[ISO]) UNTIL C(33) 
CONT IN (1, X'S, U'S) UNTIL SE(13) 
CONT SE(14, X'S, U[ISO]) UNTIL SE(16) 
EQUIV SE(14,U[ISO]) SE(15,U[ISO]) SE(16,U[ISO]) 
EQUIV SE(14,OCC) SE(15,OCC) SE(16,OCC) 
WEIGHT -1 SE(16,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DIST 1.45 0.01 = C(8) TO C(9), C(8) TO C(7), C(2) TO C(3) 
DIST 1.45 0.01 = C(4) TO C(3) 
DIST 1.50 0.02 = C(7) TO C(6) 
DIST 1.50 0.02 = C(6) TO N(5), C(10) TO C(9), C(11) TO C(10) 
END                                                                             
;