C-HCl(-) hydrogen bonds in solution and in the solid-state: HgCl2 complexes with cyclen-based cryptands.
Ikeda, Mari; Sah, Ajay Kumar; Iwase, Miki; Murashige, Rina; Ishi-I, Jun-Ichi; Hasegawa, Masatoshi; Kachi-Terajima, Chihiro; Park, Ki-Min; Kuwahara, Shunsuke; Habata, Yoichi; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3800–3804; doi:10.1039/c6dt03390c

data_7041804
_publ_section_title
;
 C-HCl(-) hydrogen bonds in solution and in the solid-state: HgCl2
 complexes with cyclen-based cryptands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3800
_journal_page_last               3804
_journal_paper_doi               10.1039/c6dt03390c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C62 H96 Cl6 N11 O9.5 Zn3'
_chemical_formula_weight         1556.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-29 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.221(2)
_cell_length_b                   8.9997(4)
_cell_length_c                   17.4129(8)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.34
_cell_volume                     7243.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33731
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+62.4668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                4718
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03390c2.cif
_cod_data_source_block           zn_complex
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041803--7041804.cif.
;
_cod_original_cell_volume        7243.4(6)
_cod_original_sg_symbol_H-M      Pcca
_cod_original_formula_sum        'C62 H96 Cl6 N11 O9.50 Zn3'
_cod_database_code               7041804