A tetranuclear copper compound containing three different types of anions: <i>trans</i>-(μ-<i>tert</i>-butoxy)bis(μ-2,4,6,2'',4'',6''-hexamethyl-1,1':3',1''-terphenyl-2',2'-diyl)(μ-iodo)tetracopper(I)
Niemeyer, Mark; Acta Crystallographica Section E 57 (2001) m416–m418; doi:10.1107/S1600536801013551

data_2200580
_publ_section_title
;A tetranuclear copper compound containing three different types of anions:
 <i>trans</i>-(\m-<i>tert</i>-butoxy)bis(\m-2,4,6,2'',4'',6''-hexamethyl-1,1':3',1''-terphenyl-2',2'-diyl)(\m-iodo)tetracopper(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m416
_journal_page_last               m418
_journal_paper_doi               10.1107/S1600536801013551
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu4 (C24 H25)2 (C4 H9 O) I]'
_chemical_formula_moiety         'C52 H59 Cu4 I O'
_chemical_formula_sum            'C52 H59 Cu4 I O'
_chemical_formula_weight         1081.05
_chemical_melting_point
;
crystals change color to orange  at ca 353 K and
decompose to a black liquid at 497-501 K
;
_chemical_name_systematic
;
trans-(\m^2^-tert-butoxy)bis(\m^2^-2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-
terphenyl-2',2'-diyl)(\m^2^-iodo)tetracopper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.734(6)
_cell_angle_beta                 80.137(7)
_cell_angle_gamma                72.592(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3307(14)
_cell_length_b                   12.6105(10)
_cell_length_c                   16.3613(12)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.5
_cell_volume                     2388.8(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .050
_diffrn_reflns_av_sigmaI/netI    .111
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.44
_exptl_absorpt_correction_T_max  .888
_exptl_absorpt_correction_T_min  .280
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         .63
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .72
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .72
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0129P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .059
_reflns_number_gt                5430
_reflns_number_total             9372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6052.cif
_cod_data_source_block           I
_cod_database_code               2200580
_cod_database_fobs_code          2200580