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_7228631
_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         'C44 H32 Cu2 N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C44 H32 Cl2 Cu2 N6 O12'
_chemical_formula_weight         1034.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 115.822(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.267(3)
_cell_length_b                   16.0881(19)
_cell_length_c                   12.0926(15)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.74
_cell_volume                     4249.7(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0788
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19077
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.865
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         19077
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0884
_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^)+(0.0152P)^2^+18.7043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11115
_reflns_number_total             19077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00871f2.cif
_cod_data_source_block           Compound_1
_cod_database_code               7228631
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              4986