A cocrystallisation-based strategy to construct isostructural solids
Cinčić, Dominik; Friščić, Tomislav; Jones, William; New Journal of Chemistry 32 (2008) 1776–; doi:10.1039/b805816d

data_7052002
_publ_section_title
;
 A cocrystallisation-based strategy to construct isostructural solids
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1776
_journal_paper_doi               10.1039/b805816d
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C6 F5 I, C12 H8 N2'
_chemical_formula_sum            'C18 H8 F5 I N2'
_chemical_formula_weight         474.16
_chemical_name_common            'iodopentafluorobenzene-phenazine 1/1'
_chemical_name_systematic
;
iodopentafluorobenzene-phenazine 1/1
;
_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                 116.0800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8943(3)
_cell_length_b                   7.22990(10)
_cell_length_c                   14.9051(2)
_cell_measurement_reflns_used    13239
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      1.02
_cell_volume                     1635.20(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18302
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0132P)^2^+1.1906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                4686
_reflns_number_total             5436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805816d.txt
_cod_data_source_block           ipb-phen
_cod_original_cell_volume        1635.20(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052002