Solid-state coordination chemistry of the Cu/triazolate/X system (X = F-, Cl-, Br-, I-, OH-, and SO4(2-)).
Ouellette, Wayne; Prosvirin, Andrey V.; Chieffo, Vincent; Dunbar, Kim R.; Hudson, Bruce; Zubieta, Jon; Inorganic chemistry 45 (2006) 9346–9366; doi:10.1021/ic061102e

data_4350534
_publ_section_title
;
 Solid-state coordination chemistry of the Cu/triazolate/X system (X = F-,
 Cl-, Br-, I-, OH-, and SO4(2-)).
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9346
_journal_page_last               9366
_journal_paper_doi               10.1021/ic061102e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H14 Cu8 N18 O15 S3'
_chemical_formula_weight         1254.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2342(14)
_cell_length_b                   17.393(2)
_cell_length_c                   23.354(2)
_cell_measurement_reflns_used    16111
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.46
_cell_volume                     2937.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16229
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    5.995
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.3522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                7055
_reflns_number_total             7097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061102esi20060619_105503.cif
_cod_data_source_block           twin5_Compound_8_[Cu8(trz)6(SO4)3(OH)2(H2O)]
_cod_original_cell_volume        2937.3(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350534