[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_4329651
_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_absolute_configuration ad
_chemical_formula_moiety         ' In3 Se5, C7 H10 N1'
_chemical_formula_sum            'C7 H10 In3 N Se5'
_chemical_formula_weight         847.42
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0034(4)
_cell_length_b                   16.9343(14)
_cell_length_c                   23.2483(19)
_cell_measurement_reflns_used    3395
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.099
_cell_measurement_theta_min      1.488
_cell_volume                     1576.1(2)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_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  0.084
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20796
_diffrn_reflns_theta_full        26.015
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         1.488
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.874
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.571
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.63
_refine_diff_density_min         -2.73
_refine_ls_abs_structure_details 'Flack (1983), 1355 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1139
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.0006909
_refine_ls_shift/su_mean         0.0000657
_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: 
 0.853 0.811 0.538 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0819
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0735
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2895
_reflns_number_total             3395
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.28
_oxford_diffrn_Wilson_scale      710.75
_oxford_refine_ls_r_factor_ref   0.0675
_oxford_refine_ls_scale          0.04188(15)
_oxford_reflns_number_all        3384
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic300861h_si_001_1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 2 21 21 '
_cod_original_formula_sum        'C7 H10 In3 N1 Se5'
_cod_database_code               4329651
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT ENANTIO 
CONT IN(1, U'S) UNTIL SE(9) 
CONT N(10, U[ISO]) UNTIL C(17) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;