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_7228632
_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         'C38 H22 Cu2 F4 N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C38 H22 Cl2 Cu2 F4 N6 O12'
_chemical_formula_weight         1028.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.343(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7752(8)
_cell_length_b                   24.8336(15)
_cell_length_c                   13.2397(8)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      2.34
_cell_volume                     3856.5(4)
_computing_cell_refinement       'SMART V 5.625'
_computing_data_collection       'SMART V 5.625'
_computing_data_reduction        'SAINTPLUS V 7.01A'
_computing_molecular_graphics    'SHELXTL V 6.10'
_computing_publication_material  'SHELXTL V 6.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.61
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31343
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2064
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4203
_reflns_number_total             6781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00871f2.cif
_cod_data_source_block           020vmj06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'No' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7228632
_solved_by                       SimonHO