A soluble molecular variant of the semiconducting silicondiselenide
Chandra Mondal, Kartik; Roy, Sudipta; Dittrich, Birger; Maity, Bholanath; Dutta, Sayan; Koley, Debasis; Vasa, Suresh Kumar; Linser, Rasmus; Dechert, Sebastian; Roesky, Herbert W.; Chem. Sci. 6 (2015) 5230–; doi:10.1039/C5SC01516B

data_1520599
_publ_section_title
;
 A soluble molecular variant of the semiconducting silicondiselenide
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5230
_journal_paper_doi               10.1039/C5SC01516B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C20 H31 N O'
_chemical_formula_sum            'C20 H31 N O'
_chemical_formula_weight         301.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '11-Jan-01 T18:16:04-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2013-03-05 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.71(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.269(7)
_cell_length_b                   17.342(10)
_cell_length_c                   11.775(11)
_cell_measurement_reflns_used    8877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.50
_cell_measurement_theta_min      4.611
_cell_volume                     1880(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS, 2012)'
_computing_data_collection       'APEX2 v2009.11-0'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS, 2012)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'XDLSM, Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      9.4941735e-02
_diffrn_orient_matrix_UB_12      -2.6820695e-02
_diffrn_orient_matrix_UB_13      2.6022954e-02
_diffrn_orient_matrix_UB_21      -4.7322001e-02
_diffrn_orient_matrix_UB_22      -5.1585585e-02
_diffrn_orient_matrix_UB_23      -1.9290712e-02
_diffrn_orient_matrix_UB_31      2.8404878e-02
_diffrn_orient_matrix_UB_32      3.7060606e-03
_diffrn_orient_matrix_UB_33      -8.0184594e-02
_diffrn_radiation_wavelength     1.54188
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30611
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.570
_diffrn_reflns_theta_min         4.560
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2012/1, multi-scan. (G. M. Sheldrick, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             664.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.192
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.021
_reflns_number_gt                2984
_reflns_number_total             3254
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c5sc01516b2.cif
_cod_data_source_block           km130
_cod_depositor_comments
'Adding full bibliography for 1520598--1520602.cif.'
_cod_original_cell_volume        1880(2)
_cod_database_code               1520599