Heptamethylenediamine at 213K
Gotthardt, Roger; Fuhrhop, Jürgen-Hinrich; Buschmann, Jürgen; Luger, Peter; Acta Crystallographica Section C 53 (1997) 1715–1717; doi:10.1107/S0108270197006471

data_2006727
_publ_section_title
;
 Heptamethylenediamine at 213K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1715
_journal_page_last               1717
_journal_paper_doi               10.1107/S0108270197006471
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C7 H18 N2'
_chemical_formula_moiety         (CH2)7(NH2)2
_chemical_formula_sum            'C7 H18 N2'
_chemical_formula_weight         65.12
_chemical_melting_point          300
_chemical_name_common            heptamethylenediamine
_chemical_name_systematic
;
 1,7-diaminoheptane
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.806(7)
_cell_length_b                   6.450(2)
_cell_length_c                   5.813(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    213.0(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      11.7
_cell_volume                     855.1(5)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), SCHAKAL (Keller, 1988)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213.0(2)
_diffrn_measurement_device       'STOE four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a, Ni filter'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1293
_diffrn_reflns_theta_max         63.45
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       platelet
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.120
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.(2)
_refine_ls_extinction_coef       0.0060(16)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_obs          .0493
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.5446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         .1471
_reflns_number_observed          345
_reflns_number_total             408
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1075.cif
_cod_data_source_block           sk1075
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '300 K' was changed to '300' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.5446P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.5446P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006727