Synthesis of an extended halogen-bonded metal–organic structure in a one-pot mechanochemical reaction that combines covalent bonding, coordination chemistry and supramolecular synthesis
Cinčić, Dominik; Friščić, Tomislav; CrystEngComm 16 (2014) 10169–; doi:10.1039/C4CE01815J

data_7218179
_publ_section_title
;
 Synthesis of an extended halogen-bonded metal--organic structure in a
 one-pot mechanochemical reaction that combines covalent bonding,
 coordination chemistry and supramolecular synthesis
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10169
_journal_paper_doi               10.1039/C4CE01815J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C38 H28 Cu N2 O4, C6 F4 I2'
_chemical_formula_sum            'C44 H28 Cu F4 I2 N2 O4'
_chemical_formula_weight         1042.02
_chemical_name_systematic
;
Tetrafluoro-1,4-diiodobenzene bis(N-(4-acetophenyl)-2-oxy-1-naphthaldiminato)-copper(ii)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                82.472(5)
_cell_angle_beta                 82.927(5)
_cell_angle_gamma                86.586(5)
_cell_formula_units_Z            1
_cell_length_a                   8.093(5)
_cell_length_b                   9.502(5)
_cell_length_c                   12.751(5)
_cell_measurement_temperature    295
_cell_volume                     963.8(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11870
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.787
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  0.77617
_exptl_absorpt_correction_T_min  0.41600
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3055
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01815j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7218179.cif.'
_cod_database_code               7218179
_shelxl_version_number           2013-4
_shelx_res_checksum              80921