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_2017614
_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          '[Co Cl2 (C2 H8 NO)2 (H2 O)2] Cl2'
_chemical_formula_moiety         'C4 H20 Cl2 Co N2 O4 2+, 2(Cl -)'
_chemical_formula_sum            'C4 H20 Cl4 Co N2 O4'
_chemical_formula_weight         360.95
_chemical_name_systematic
;
Diaqua-dichlorido-bis(hydroxyethylammonium)cobalt(II) dichloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.57(3)
_cell_angle_beta                 86.37(5)
_cell_angle_gamma                86.19(2)
_cell_formula_units_Z            1
_cell_length_a                   6.258(2)
_cell_length_b                   6.653(3)
_cell_length_c                   8.369(3)
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4509
_cell_measurement_theta_min      2.4498
_cell_volume                     344.9(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.989
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.7657
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             185
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0298P)^2^+0.0978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                1555
_reflns_number_total             1560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3022.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1        '
_cod_database_code               2017614
_cod_database_fobs_code          2017614