Syntheses and crystal structures of benzene-sulfonate and -carboxylate copper polymers and their application in the oxidation of cyclohexane in ionic liquid under mild conditions.
Hazra, Susanta; Ribeiro, Ana P. C.; Guedes da Silva, M Fátima C; Nieto de Castro, Carlos A.; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13957–13968; doi:10.1039/c6dt02271e

data_7040136
_publ_section_title
;
 Syntheses and crystal structures of benzene-sulfonate and -carboxylate
 copper polymers and their application in the oxidation of cyclohexane in
 ionic liquid under mild conditions.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13957
_journal_page_last               13968
_journal_paper_doi               10.1039/c6dt02271e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C17 H19 Cu N2 O11 S'
_chemical_formula_weight         522.94
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-21 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.625(2)
_cell_angle_beta                 92.974(2)
_cell_angle_gamma                116.1420(10)
_cell_formula_units_Z            2
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_cell_length_b                   10.6290(4)
_cell_length_c                   11.8068(5)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.41
_cell_volume                     1047.28(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0211
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34577
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.590
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.3330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4500
_reflns_number_total             5345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02271e2.cif
_cod_data_source_block           2SH506
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040135--7040136.cif.
;
_cod_database_code               7040136
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              45405