Constructor graph description of the hydrogen-bonding supramolecular assembly in two ionic compounds: 2-(pyrazol-1-yl)ethylammonium chloride and diaquadichloridobis(2-hydroxyethylammonium)cobalt(II) dichloride
Guzei, Ilia A.; Spencer, Lara C.; Ainooson, Michael K.; Darkwa, James; Acta Crystallographica Section C 66 (2010) m89–m96; doi:10.1107/S010827011000572X

data_2017613
_publ_section_title
;
 Constructor graph description of the hydrogen-bonding supramolecular
 assembly in two ionic compounds: 2-(pyrazol-1-yl)ethylammonium
 chloride and diaquadichloridobis(2-hydroxyethylammonium)cobalt(II)
 dichloride
;
_journal_coeditor_code           KU3022
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m89
_journal_page_last               m96
_journal_paper_doi               10.1107/S010827011000572X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H10 N3 +, Cl -'
_chemical_formula_moiety         'C5 H10 N3 +, Cl -'
_chemical_formula_sum            'C5 H10 Cl N3'
_chemical_formula_weight         147.61
_chemical_name_systematic
;
2-pyrazol-1-ylethylammonium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9634(11)
_cell_length_b                   9.3732(14)
_cell_length_c                   10.9416(17)
_cell_measurement_reflns_used    7682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0174
_cell_measurement_theta_min      2.8615
_cell_volume                     714.15(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 2007)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), modiCIFer (Guzei, 2007), publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker CCD 1000 area detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10559
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.142
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s^2^(Fo^2^)+(0.0388P)^2^+0.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                1991
_reflns_number_total             2035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ac 2ab   '
_cod_original_sg_symbol_H-M      'P 21 21 21  '
_cod_database_code               2017613
_cod_database_fobs_code          2017613