A perfectly aligned 63 helical tubular cuprous bromide single crystal for selective photo-catalysis, luminescence and sensing of nitro-explosives.
Yao, Ru-Xin; Hailili, Reshalaiti; Cui, Xin; Wang, Li; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3410–3416; doi:10.1039/c4dt03657c

data_7033733
_publ_section_title
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 A perfectly aligned 63 helical tubular cuprous bromide single crystal for
 selective photo-catalysis, luminescence and sensing of nitro-explosives.
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_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3410
_journal_page_last               3416
_journal_paper_doi               10.1039/c4dt03657c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '0.5(Br48 Cu30), C8 H17.94 N2, 1(Br)'
_chemical_formula_sum            'C8 H18 Br25 Cu15 N2'
_chemical_formula_weight         3093.09
_chemical_name_systematic        '[(Me2DABCO)5(Cu15Br24)Br]'
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.2711(8)
_cell_length_b                   18.2711(8)
_cell_length_c                   13.4431(12)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.351
_cell_measurement_theta_min      2.229
_cell_volume                     3886.5(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    16.871
_exptl_absorpt_correction_T_max  0.1334
_exptl_absorpt_correction_T_min  0.0746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1104 before and 0.0851 after correction. The Ratio of minimum to maximum transmission is 0.5592.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2780
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.650
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0824P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1756
_reflns_number_total             3341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03657c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7033733.cif.'
_cod_original_cell_volume        3886.5(5)
_cod_database_code               7033733
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.133
_shelx_estimated_absorpt_t_min   0.075
_olex2_refinement_description
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1. Others
 Fixed Sof: H2A(0.33) H2B(0.33) H2C(0.33)
 Fixed U13: Br1(0) Br4(0) Cu2(0) C2(0) N1(0) Br6(0)
 Fixed U23: Br1(0) Br4(0) Cu2(0) C2(0) N1(0) Br6(0)
 Fixed Uiso: H2A(0.121) H2B(0.121) H2C(0.121) H1A(0.055) H1B(0.055)
 Fixed X: C2(0.33333) H2A(0.386399) H2B(0.288301) H2C(0.325301) N1(0.33333)
 H1A(0.462399) H1B(0.4236) Br6(0.33333)
 Fixed Y: C2(0.66667) H2A(0.7117) H2B(0.6747) H2C(0.613601) N1(0.66667)
 H1A(0.730599) H1B(0.632) Br6(0.66667)
 Fixed Z: Br1(0.75) Br4(0.75) Cu2(0.75) H2A(0.520901) H2B(0.520901)
 H2C(0.520901) H1A(0.668801) H1B(0.668801) Br6(0.25)
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