Coordination chemistry meets halogen bonding and hydrogen bonding: building networks from 3-iodobenzoate paddlewheel units [Cu2(3-Ibz)4(L)2]
Smart, Paul; Bejarano-Villafuerte, Ángela; Brammer, Lee; CrystEngComm 15 (2013) 3151–; doi:10.1039/c3ce26890j

data_7209659
_publ_section_title
;
 Coordination chemistry meets halogen bonding and hydrogen bonding:
 building networks from 3-iodobenzoate paddlewheel units [Cu2(3-Ibz)4(L)2]
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3151
_journal_paper_doi               10.1039/c3ce26890j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C20 H16 Cu I2 N2 O4)'
_chemical_formula_sum            'C40 H32 Cu2 I4 N4 O8'
_chemical_formula_weight         1331.38
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-24
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                64.728(6)
_cell_angle_beta                 82.156(7)
_cell_angle_gamma                67.008(6)
_cell_formula_units_Z            1
_cell_length_a                   10.4450(11)
_cell_length_b                   10.5713(11)
_cell_length_c                   12.0695(12)
_cell_measurement_reflns_used    5259
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.183
_cell_measurement_theta_min      2.294
_cell_volume                     1108.7(2)
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15423
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.769358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0411 before and 0.0292 after correction.
The Ratio of minimum to maximum transmission is 0.769358.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            '? ? green'
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0341
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3727
_reflns_number_total             4491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26890j.txt
_cod_data_source_block           ilb1205_0m
_cod_database_code               7209659