Interaction Between Aromatic Rings as Organizing Tools and Semicoordination in Cu(II) Compounds.
Valdes-Martinez, Jesus; Martínez-Vargas, Sergio; Dorazco-Gonzalez, Alejandro; Barquera-Lozada, Jose Enrique; Ortega, Simon Hernandez; Toscano, Ruben Alfredo; CrystEngComm  (2017) –; doi:10.1039/C7CE00871F

data_7228633
_publ_section_title
;
 Interaction Between Aromatic Rings as Organizing Tools and
 Semicoordination in Cu(II) Compounds.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00871F
_journal_year                    2017
_chemical_formula_moiety         'C46 H22 Cu2 F8 N6 O8, 6(H2 O)'
_chemical_formula_sum            'C46 H34 Cu2 F8 N6 O14'
_chemical_formula_weight         1173.87
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.106(2)
_cell_angle_beta                 100.958(2)
_cell_angle_gamma                96.022(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6850(10)
_cell_length_b                   10.5570(10)
_cell_length_c                   12.3960(10)
_cell_measurement_reflns_used    6095
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.17
_cell_volume                     1171.67(19)
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13175
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.767
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       prism
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3355
_reflns_number_total             4281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00871f2.cif
_cod_data_source_block           Compound_2
_cod_database_code               7228633
_shelx_res_checksum              76972