Phosphorescence and Structure of a Tetrameric Copper(I)-Amide Cluster
Alicia M. James; Ravi K. Laxman; Frank R. Fronczek; Andrew W. Maverick; Inorganic Chemistry 37 (1998) 3785–3791; doi:10.1021/ic971341p

data_4322904
_publ_section_title
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 Phosphorescence and Structure of a Tetrameric Copper(I)-Amide Cluster
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3785
_journal_page_last               3791
_journal_paper_doi               10.1021/ic971341p
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H72 Cu4 N4 Si8'
_chemical_formula_weight         895.72
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90
_cell_angle_beta                 90.207(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3773(4)
_cell_length_b                   13.5836(7)
_cell_length_c                   17.814(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      38
_cell_measurement_theta_min      21
_cell_volume                     2269.1(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5012
_diffrn_reflns_theta_max         74.97
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   \y_scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       6.3(2)E-7
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.986
_refine_ls_hydrogen_treatment    calculated_U=1.3_x_bonding_atom
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3802
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3802
_reflns_number_total             4539
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ic971341p_2.cif
_cod_data_source_block           '[CuN(SiMe3)2]4_at296K'
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2269.1(5)
_cod_original_formula_sum        C24H72N4Si8Cu4
_cod_database_code               4322904