Combining halogen bonds and hydrogen bonds in the modular assembly of heteromeric infinite 1-D chains
Aakeröy, Christer B.; Desper, John; Helfrich, Brian A.; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea; Chemical Communications (Cambridge, United Kingdom)  (2007) 4236–4238; doi:10.1039/b707458a

data_7113214
_publ_section_title
;
 Combining halogen bonds and hydrogen bonds in the modular assembly of
 heteromeric infinite 1-D chains
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   41
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4236
_journal_page_last               4238
_journal_paper_doi               10.1039/b707458a
_journal_year                    2007
_chemical_formula_moiety         '2(C6 H6 N2 O), C6 F4 I2'
_chemical_formula_sum            'C18 H12 F4 I2 N4 O2'
_chemical_formula_weight         646.12
_chemical_melting_point          428
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.911(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.247(3)
_cell_length_b                   5.0710(9)
_cell_length_c                   21.279(3)
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.830
_cell_measurement_theta_min      2.445
_cell_volume                     2090.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58508
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.34
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.802893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated table'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s2^(Fo2^)+(0.0411P)2^+1.2183P] where P=(Fo2^+2Fc2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                5096
_reflns_number_total             6507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b707458a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7113214