Synthesis, structure and multifunctional catalytic properties of Cu(I)-coordination polymer with outer-hanging CuBr2
Dong, Yu-Bin; Zhu, Neng-Xiu; Zhao, Chao-Wei; Yang, Jing; Wang, Xue-Ru; Ma, Jian-Ping; RSC Adv.  (2016) –; doi:10.1039/C6RA20767G

data_7227031
_publ_section_title
;
 Synthesis, structure and multifunctional catalytic properties of
 Cu(I)-coordination polymer with outer-hanging CuBr2
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20767G
_journal_year                    2016
_chemical_formula_sum            'C23 H22 Br2 Cu2 N4'
_chemical_formula_weight         641.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-17 deposited with the CCDC.
2016-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                68.908(4)
_cell_angle_beta                 64.794(4)
_cell_angle_gamma                76.046(4)
_cell_formula_units_Z            2
_cell_length_a                   10.749(3)
_cell_length_b                   10.987(3)
_cell_length_c                   11.774(3)
_cell_measurement_reflns_used    852
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.352
_cell_measurement_theta_min      2.377
_cell_volume                     1167.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.1360
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6037
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  0.6782
_exptl_absorpt_correction_T_min  0.4347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                1870
_reflns_number_total             4103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra20767g2.cif
_cod_data_source_block           140901dm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1167.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227031