Bis(μ-4-methylphenoxido-1:2κ^2^<i>O</i>)tris(triphenylphosphine)-1κ^2^<i>P</i>,2κ<i>P</i>-dicopper(I)
Evans, W. J.; Golden, R. E.; Ziller, J. W.; Acta Crystallographica Section C 50 (1994) 1005–1007; doi:10.1107/S0108270193012211

data_2009871
_publ_section_title
Bis(\m-4-methylphenoxido-1:2\k^2^<i>O</i>)tris(triphenylphosphine)-1\k^2^<i>P</i>,2\k<i>P</i>-dicopper(I)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1005
_journal_page_last               1007
_journal_paper_doi               10.1107/S0108270193012211
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C68 H59 Cu2 O2 P3'
_chemical_formula_weight         1128.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 101.809(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5568(13)
_cell_length_b                   28.186(4)
_cell_length_c                   19.640(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10
_cell_volume                     5720.3(14)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8163
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.7286
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type
'empirical [\y-scan method, XEMP program in SHELXTL/PC (Sheldrick, 1990)]'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.54
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       '\c = 0.00004'
_refine_ls_extinction_method     'F* = F~c~[1 + 0.002\cF~c~^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     677
_refine_ls_number_reflns         4800
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0015(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          4800
_reflns_number_total             6398
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hh1062.cif
_cod_data_source_block           hh1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0015(F)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0015(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5720.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009871