Synthesis of Molecular Adducts of Beryllium, Boron, and Gallium Cyanides: Theoretical and Experimental Correlations between Solid-State and Molecular Analogues
Chizmeshya, A. V. G.; Ritter, C. J.; Groy, T. L.; Tice, J. B.; Kouvetakis, J.; Chemistry of Materials 19 (2007) 5890–; doi:10.1021/cm071275h

data_4001396
_publ_section_title
;
 Synthesis of Molecular Adducts of Beryllium, Boron, and Gallium Cyanides:
 Theoretical and Experimental Correlations between Solid-State and
 Molecular Analogues
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5890
_journal_paper_doi               10.1021/cm071275h
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C4 B N4, C5 H6 N'
_chemical_formula_sum            'C9 H6 B N5'
_chemical_formula_weight         195.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b 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            8
_cell_length_a                   13.2610(9)
_cell_length_b                   7.6398(5)
_cell_length_c                   21.3062(14)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.101
_cell_measurement_theta_min      3.072
_cell_volume                     2158.6(2)
_computing_cell_refinement       'SAINT V6.28A'
_computing_data_collection       'SMART V5.625'
_computing_data_reduction        'SAINT V6.28A'
_computing_molecular_graphics    'Bruker SHELXTL Ver. 6.12 (2001)'
_computing_publication_material  'Bruker SHELXTL Ver. 6.12 (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0654
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16174
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
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_refine_diff_density_max         0.128
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1906
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_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1056
_reflns_number_total             1906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071275h-file001.cif
_cod_data_source_block           pbca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4001396