Synthesis of Cl2InN3, Br2InN3, and Related Adducts
Cory Steffek; Jeff McMurran; Brett Pleune; J. Kouvetakis; Thomas E. Concolino; Arnold L. Rheingold; Inorganic Chemistry 39 (2000) 1615–1617; doi:10.1021/ic990387a

data_4320811
_publ_contact_author
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     Dr. J. Kouvetakis
     Department of Chemistry and Biochemistry
     Arizona State University 
     Tempe AZ 85287
     U. S. A.
;
_publ_contact_author_email       KOUVETAKIS@ASUCHM.LA.ASU.EDU
_publ_contact_author_fax         +602-965-2747
_publ_contact_author_phone       +602-965-0628
_publ_section_title
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 Synthesis of Cl2InN3, Br2InN3, and Related Adducts
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1615
_journal_page_last               1617
_journal_paper_doi               10.1021/ic990387a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C16 H32 Cl4 In2 N6 O4'
_chemical_formula_weight         743.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.337(2)
_cell_length_b                   14.531(5)
_cell_length_c                   15.649(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    254(2)
_cell_measurement_theta_max      10.85
_cell_measurement_theta_min      4.80
_cell_volume                     2805.4(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      254(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2273
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                595
_reflns_number_total             990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990387a.cif
_cod_data_source_block           pluea
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2805.5(11)
_cod_database_code               4320811