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_7210205
_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 H16 Cl4 Cu I2 N4 O2'
_chemical_formula_weight         683.41
_chemical_name_systematic
;
Bis(5-amino-2-iodopyridinium) diaquotrichlorocuprate chloride
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.998(2)
_cell_angle_beta                 78.4190(10)
_cell_angle_gamma                85.351(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1232(3)
_cell_length_b                   8.9577(4)
_cell_length_c                   13.9151(7)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    120(2)
_cell_volume                     975.73(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.(2008). A64, 112-122
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36983
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  0.5718
_exptl_absorpt_correction_T_min  0.1656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'via SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00039(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0059P)^2^+2.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                6356
_reflns_number_total             7427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40444g.txt
_cod_data_source_block           cgsw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        975.73(7)
_cod_database_code               7210205