Bis[2,6-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)pyridine]di-μ~3~-iodido-diiodidotetracopper(I)
Jia, Chun-Xiao; Acta Crystallographica Section E 67 (2011) m1059–; doi:10.1107/S1600536811026468

data_2231312
_publ_section_title
;
 Bis[2,6-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)pyridine]di-\m~3~-iodido-diiodidotetracopper(I)
;
_journal_coeditor_code           SU2284
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1059
_journal_paper_doi               10.1107/S1600536811026468
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu4 I4 (C15 H17 N5)2]'
_chemical_formula_moiety         'C30 H34 Cu4 I4 N10'
_chemical_formula_sum            'C30 H34 Cu4 I4 N10'
_chemical_formula_weight         1296.47
_chemical_name_systematic
;
Bis[2,6-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)pyridine]di-\m~3~-iodido-
diiodidotetracopper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 98.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.196(2)
_cell_length_b                   11.425(2)
_cell_length_c                   16.572(3)
_cell_measurement_reflns_used    6904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0585
_cell_volume                     1908.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18181
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.471
_exptl_absorpt_correction_T_max  0.4229
_exptl_absorpt_correction_T_min  0.3659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0436
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                3090
_reflns_number_total             3484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2284.cif
_cod_data_source_block           I
_cod_original_cell_volume        1908.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231312
_cod_database_fobs_code          2231312