Two-dimensional network of C‒H···Cl‒Co hydrogen bonds in the structure of 1,1,4,4-tetraisopropylpiperazinium tetrachlorocobaltate(II)
Mahmoudkhani, Amir H.; Langer, Vratislav; Casari, Barbara M.; Acta Crystallographica Section E 57 (2001) m393–m395; doi:10.1107/S1600536801012843

data_2200560
_publ_section_title
;
 Two-dimensional network of C--H&#x00B7;&#x00B7;&#x00B7;Cl--Co hydrogen
 bonds in the structure of 1,1,4,4-tetraisopropylpiperazinium
 tetrachlorocobaltate(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m393
_journal_page_last               m395
_journal_paper_doi               10.1107/S1600536801012843
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C16 H36 N2) [Co Cl4]'
_chemical_formula_moiety         'C16 H36 N2 2+, CoCl4 2-'
_chemical_formula_sum            'C16 H36 Cl4 Co N2'
_chemical_formula_weight         457.20
_chemical_name_systematic
;
1,1,4,4-tetra(isopropyl)piperazinium tetrachlorocobaltate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1245(3)
_cell_length_b                   17.1830(7)
_cell_length_c                   17.3367(7)
_cell_measurement_reflns_used    5489
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     2115.41(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full .941
_diffrn_measured_fraction_theta_max .941
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0521
_diffrn_reflns_av_sigmaI/netI    .0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24763
_diffrn_reflns_theta_full        32.81
_diffrn_reflns_theta_max         32.81
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  .9492
_exptl_absorpt_correction_T_min  .5053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .04
_refine_diff_density_max         .918
_refine_diff_density_min         -1.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .987
_refine_ls_R_factor_all          .0835
_refine_ls_R_factor_gt           .0482
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0728P)^2^P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1294
_reflns_number_gt                4998
_reflns_number_total             7391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200560
_cod_database_fobs_code          2200560