[C7H10N][In3Se5]: A Layered Selenide with Two Indium Coordination Environments
Sarah J. Ewing; Anthony V. Powell; Paz Vaqueiro; Inorganic Chemistry 51 (2012) 7404–7409; doi:10.1021/ic300861h

data_4329652
_publ_contact_author_address
; 
 Department of Chemistry, 
 Heriot-Watt University 
 Edinburgh, EH14 4AS, UK. 
;
_publ_contact_author_name        'Paz Vaqueiro'
_publ_section_title
;
 [C7H10N][In3Se5]: A Layered Selenide with Two Indium Coordination
 Environments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7404
_journal_page_last               7409
_journal_paper_doi               10.1021/ic300861h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'In3 Se5, C7 H10 N'
_chemical_formula_sum            'C7 H10 In3 N Se5'
_chemical_formula_weight         847.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 94.728(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9990(4)
_cell_length_b                   16.7858(15)
_cell_length_c                   23.930(2)
_cell_measurement_reflns_used    3231
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.397
_cell_measurement_theta_min      1.483
_cell_volume                     1600.9(3)
_computing_cell_refinement
; 
 Bruker X8 Apex 2 software 
;
_computing_data_collection
; 
 Bruker X8 Apex 2 software 
;
_computing_data_reduction
; 
 Bruker X8 Apex 2 software 
;
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.062
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3231
_diffrn_reflns_theta_full        26.397
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.483
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.628
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.516
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.03
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0579
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.0042235
_refine_ls_shift/su_mean         0.0006637
_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: 
 1.62 1.02 1.42 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0465
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2010
_reflns_number_total             3231
_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   0.0578
_oxford_refine_ls_scale          0.03911(11)
_oxford_reflns_number_all        3220
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic300861h_si_001_2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C7 H10 In3 N1 Se5'
_cod_database_code               4329652
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT IN(1,U'S)  UNTIL SE(9) 
CONT N(10, U[ISO]) UNTIL C(17) 
SUMFIX ELEMENT SCALES 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DIST 1.34, 0.01 = C(11) TO N(10), C(15) TO N(10) 
DIST 1.38, 0.01 = C(11) TO C(12), C(14) TO C(15) 
DIST 1.38, 0.01 = C(12) TO C(13), C(14) TO C(13) 
DIST 1.54, 0.01 = C(12) TO C(16), C(14) TO C(17) 
END                                                                             
;