Tuning of valence States, bonding types, hierarchical structures, and physical properties in copper/halide/isonicotinate system.
Liu, Min-Min; Hou, Juan-Juan; Qi, Zhi-Kai; Duan, Li Na; Ji, Wen-Juan; Han, Cai-Yun; Zhang, Xian-Ming; Inorganic chemistry 53 (2014) 4130–4143; doi:10.1021/ic5001232

data_4338090
_publ_section_title
;
 Tuning of valence States, bonding types, hierarchical structures, and
 physical properties in copper/halide/isonicotinate system.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4130
_journal_page_last               4143
_journal_paper_doi               10.1021/ic5001232
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H19 Br3 Cu5 N4 O11'
_chemical_formula_sum            'C24 H19 Br3 Cu5 N4 O11'
_chemical_formula_weight         1096.86
_chemical_name_systematic
;
 ? 
;
_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
_audit_creation_date             2008-01-12
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                91.801(4)
_cell_angle_beta                 90.600(4)
_cell_angle_gamma                102.554(4)
_cell_formula_units_Z            2
_cell_length_a                   6.1549(12)
_cell_length_b                   10.678(2)
_cell_length_c                   25.259(5)
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.325
_cell_measurement_theta_min      2.421
_cell_volume                     1619.3(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.993
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.317740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.0610 before and 0.0174 after correction.
The Ratio of minimum to maximum transmission is 0.3177.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                4077
_reflns_number_total             5283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001232_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4338090--4338098.cif.'
_cod_database_code               4338090