Crystal structure of diiodo-bis[(4R,5R)-trans-4,5-bis[(diphenylphosphinomethyl)- 2,2-dimethyl-1,3-dioxalane]dicopper(I), Cu~2~I~2~(C~31~H~32~O~2~P~2~)~2~
Deng, Y.-H.; Yang, Y.-L.; Yang, X.-J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 316–318; doi:

data_8101998
_publ_section_title
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Crystal structure of diiodo-bis[(4R,5R)-trans-4,5-bis[(diphenylphosphinomethyl)-
2,2-dimethyl-1,3-dioxalane]dicopper(I), Cu~2~I~2~(C~31~H~32~O~2~P~2~)~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              316
_journal_page_last               318
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Cu2I2(C31H32O2P2)2
_chemical_formula_sum            'C62 H64 Cu2 I2 O4 P4'
_chemical_formula_weight         1377.89
_chemical_name_systematic
;diiodo-bis[(4R,5R)-trans-4,5-bis(diphenylphosphinomethyl)-2,2-dimethyl-1,3-
dioxalane]dicopper(I)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.0740(10)
_cell_angle_beta                 84.31
_cell_angle_gamma                87.8540(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0989(2)
_cell_length_b                   12.80840(10)
_cell_length_c                   12.8423(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1498.99(4)
_computing_cell_refinement       'Bruker SMART CCD'
_computing_data_collection       'Bruker SMART CCD'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7502
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.600
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0483P)^2^+0.5192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5213
_reflns_number_total             6122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1811.cff
_cod_data_source_block           CuI[(R,R)-DIOP]
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        1498.98(4)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               8101998