Effects of halogen and hydrogen bonding on defect disorder: the ladder that wasn't there
Abdalrahman, Mahmoud A.; Awwadi, Firas F.; Jameson, Geoffrey B.; Landee, Christopher P.; Saunders, Christopher G.; Turnbull, Mark M.; Wikaira, Jan L.; CrystEngComm 15 (2013) 4309–; doi:10.1039/c3ce40444g

data_7210204
_publ_section_title
;
 Effects of halogen and hydrogen bonding on defect disorder: the ladder
 that wasn't there
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4309
_journal_paper_doi               10.1039/c3ce40444g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10 H14 Cl4 Cu I2 N2 O2'
_chemical_formula_weight         653.36
_chemical_name_systematic
;
Bis(3-iodopyridinium) diaquatrichlorocuprate chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.598(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.1214(5)
_cell_length_b                   16.791(2)
_cell_length_c                   13.5186(13)
_cell_measurement_reflns_used    766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0104
_cell_measurement_theta_min      3.0107
_cell_volume                     934.56(18)
_computing_cell_refinement
;
?
;
_computing_data_collection
;
?
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3944
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        'No decay was observed'
_exptl_absorpt_coefficient_mu    5.046
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.4214
_exptl_crystal_size_mid          0.0263
_exptl_crystal_size_min          0.0131
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                1413
_reflns_number_total             1909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40444g.txt
_cod_data_source_block           uj3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        934.56(19)
_cod_original_formula_sum        'C10 H14 Cl4 Cu1 I2 N2 O2'
_cod_database_code               7210204