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_7225647
_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         'C10 H12 Cl2 Cu1 O6'
_chemical_formula_sum            'C10 H12 Cl2 Cu O6'
_chemical_formula_weight         362.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-10-14T14:58:59-00:00
_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                90
_cell_angle_beta                 107.903(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8431(10)
_cell_length_b                   7.6498(4)
_cell_length_c                   10.3003(5)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5698
_cell_measurement_theta_min      4.5056
_cell_volume                     1337.87(13)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2868
_diffrn_reflns_theta_full        75.75
_diffrn_reflns_theta_max         75.75
_diffrn_reflns_theta_min         6.35
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.68601
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1056
_reflns_number_total             1367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra13809h2.cif
_cod_data_source_block           cu-h2ca-29
_cod_original_cell_volume        1337.87(12)
_cod_database_code               7225647