Formation of an unprecedented (CuBr)5 cluster and a zeolite-type 2D-coordination polymer: a surprising halide effect
Antony Lapprand; Antoine Bonnot; Michael Knorr; Youann Rousselin; Marek M. Kubicki; Daniel Fortin; Chem.Commun. 49 (2013) 8848–; doi:10.1039/c3cc45284k

data_7109782
_publ_section_title
;
 Formation of an unprecedented (CuBr)5 cluster and a zeolite-type
 2D-coordination polymer: a surprising halide effect
;
_journal_name_full               Chem.Commun.
_journal_page_first              8848
_journal_paper_doi               10.1039/c3cc45284k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C24 H60 Br10 Cu10 S6'
_chemical_formula_weight         1975.58
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.464(2)
_cell_angle_beta                 79.809(2)
_cell_angle_gamma                77.0170(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5490(6)
_cell_length_b                   13.5090(6)
_cell_length_c                   22.1288(12)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      67.5135
_cell_measurement_theta_min      3.3577
_cell_volume                     3024.1(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.8.1.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15951
_diffrn_reflns_theta_full        67.85
_diffrn_reflns_theta_max         67.85
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'ImuS micro--focus source with MX optics'
_exptl_absorpt_coefficient_mu    13.539
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.145
_refine_diff_density_max         2.364
_refine_diff_density_min         -1.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0826P)^2^+28.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                8733
_reflns_number_total             9871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45284k.txt
_cod_data_source_block           I
_cod_database_code               7109782