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_7210203
_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-(2-amino-5-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                 96.127(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.06780(10)
_cell_length_b                   16.2705(6)
_cell_length_c                   14.8387(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.54
_cell_measurement_theta_min      2.50
_cell_volume                     976.49(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26671
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    4.838
_exptl_absorpt_correction_T_max  0.4763
_exptl_absorpt_correction_T_min  0.1876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00146(19)
_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   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.7308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                2680
_reflns_number_total             2954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40444g.txt
_cod_data_source_block           maj
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7210203