From mononuclear to linear one-dimensional coordination species of copper(II)-chloranilate: design and characterization
Juric, Marijana; Molcanov, Kresimir; Zilic, Dijana; Kojic-Prodic, Biserka; RSC Adv.  (2016) –; doi:10.1039/C6RA13809H

data_7225648
_publ_section_title
;
 From mononuclear to linear one-dimensional coordination species of
 copper(II)-chloranilate: design and characterization
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13809H
_journal_year                    2016
_chemical_formula_moiety         'C28 H18 Cl6 Cu2 N2 O16'
_chemical_formula_sum            'C28 H18 Cl6 Cu2 N2 O16'
_chemical_formula_weight         978.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-10-13T16:30:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-26 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.069(4)
_cell_angle_beta                 89.845(4)
_cell_angle_gamma                66.524(5)
_cell_formula_units_Z            1
_cell_length_a                   9.3314(5)
_cell_length_b                   9.4880(4)
_cell_length_c                   10.3517(6)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6737
_cell_measurement_theta_min      4.3441
_cell_volume                     825.83(8)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6802
_diffrn_reflns_theta_full        75.85
_diffrn_reflns_theta_max         75.85
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    6.795
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.53764
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2993
_reflns_number_total             3371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra13809h2.cif
_cod_data_source_block           cu-h2ca-71_2
_cod_original_cell_volume        825.83(7)
_cod_database_code               7225648