Synthesis and Characterization of an Open Framework Gallium Selenide: Ga4Se7(en)2.(enH)2
Yajie Dong; Qing Peng; Ruji Wang; Yadong Li; Inorganic Chemistry 42 (2003) 1794–1796; doi:10.1021/ic0262536

data_4313409
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing, 100084
P.R. China
;
_publ_contact_author_email       ydli@mail.tsinghua.edu.cn
_publ_contact_author_fax         (86-010)62772350
_publ_contact_author_name        'Ya-Dong LI'
_publ_contact_author_phone       (86-010)62788765
_publ_section_title
;
 Synthesis and Characterization of an Open Framework Gallium Selenide:
 Ga4Se7(en)2.(enH)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1794
_journal_page_last               1796
_journal_paper_doi               10.1021/ic0262536
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '(C2 H9 N2 )2 (C2 H8 N2)2 Ga4 Se7'
_chemical_formula_sum            'C8 H34 Ga4 N8 Se7'
_chemical_formula_weight         1074.03
_chemical_name_systematic
; 
di(etylenediammonium) di(ethylenediamino)Gallium selenide
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4928(9)
_cell_length_b                   10.9203(7)
_cell_length_c                   18.1866(13)
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.2
_cell_volume                     2675.3(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15\mm x 15\mm'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX-CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21273
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0%
_exptl_absorpt_coefficient_mu    13.522
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.611596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                5116
_reflns_number_total             7766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262536si20030119_094254.cif
_cod_data_source_block           GaSe
_cod_database_code               4313409