Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.
Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.; Crystal Growth & Design 14 (2014) 6294–6301; doi:10.1021/cg500983s

data_4512320
_publ_section_title
;
 Toward the Understanding of Modulation in Molecular Materials:
 Barluenga's Reagent and its Analogues.
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6294
_journal_page_last               6301
_journal_paper_doi               10.1021/cg500983s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C10 H10 Br N2, B F4'
_chemical_formula_sum            'C10 H10 B Br F4 N2'
_chemical_formula_weight         324.91
_chemical_melting_point          ?
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-06-02
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 97.109(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7220(5)
_cell_length_b                   13.2565(5)
_cell_length_c                   7.0604(3)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      5
_cell_volume                     1274.45(9)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
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_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12747
_diffrn_reflns_theta_full        75.034
_diffrn_reflns_theta_max         76.565
_diffrn_reflns_theta_min         3.246
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_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       lath
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8542
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2664
_refine_ls_number_restraints     88
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_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0034291
_refine_ls_shift/su_mean         0.0004754
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 0.47P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              17
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_reflns_limit_k_max              0
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_reflns_number_gt                2387
_reflns_number_total             2673
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.79
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0344
_oxford_refine_ls_scale          4.57(9)
_oxford_reflns_number_all        2664
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 046yk14
_cod_data_source_file            cg500983s_si_002.cif
_cod_data_source_block           BrPy2BF4-150K
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary'
value 'Other' changed to 'other' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512310--4512328.cif.
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_cod_original_formula_sum        'C10 H10 B1 Br1 F4 N2'
_cod_database_code               4512320