Competition between hydrogen bonding and dispersion interactions in the crystal structures of the primary amines
Maloney, Andrew G. P.; Wood, Peter A.; Parsons, Simon; CrystEngComm 16 (2014) 3867–; doi:10.1039/c3ce42639d

data_7214421
_publ_section_title
;
 Competition between hydrogen bonding and dispersion interactions in the
 crystal structures of the primary amines
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3867
_journal_paper_doi               10.1039/c3ce42639d
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        Aldrich
_chemical_formula_moiety         'C4 H11 N1'
_chemical_formula_sum            'C4 H11 N'
_chemical_formula_weight         73.14
_chemical_melting_point          224
_chemical_name_systematic        Butylamine
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             10-11-04
_audit_creation_method           CRYSTALS_ver_14.09
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7852(8)
_cell_length_b                   6.8166(2)
_cell_length_c                   5.6703(2)
_cell_measurement_reflns_used    3283
_cell_measurement_temperature    150
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1035.31(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7989
_diffrn_reflns_theta_full        30.507
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.520
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             336
_exptl_crystal_size_max          2.000
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1050
_refine_ls_hydrogen_treatment    'restrained refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0007843
_refine_ls_shift/su_mean         0.0000358
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.18P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1423
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1423
_reflns_limit_h_max              38
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1327
_reflns_number_total             1572
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.40
_oxford_diffrn_Wilson_scale      8.14
_oxford_refine_ls_r_factor_ref   0.0562
_oxford_refine_ls_scale          0.3852(11)
_oxford_reflns_number_all        1572
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Butylamine in Pbcn'
_cod_data_source_file            c3ce42639d11.cif
_cod_data_source_block           butylamine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C4 H11 N1'
_cod_database_code               7214421