Copper(I) mediated oligomerisation of a phosphaalkyne.
Vogel, Ulf; Nixon, John F; Scheer, Manfred; Chemical communications (Cambridge, England)  (2007) 5055–5057; doi:10.1039/b712161j

data_7102337
_publ_section_title
;
 Copper(I) mediated oligomerisation of a phosphaalkyne.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5055
_journal_page_last               5057
_journal_paper_doi               10.1039/b712161j
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H40 Cu3 I3 N P5'
_chemical_formula_sum            'C22 H40 Cu3 I3 N P5'
_chemical_formula_weight         1044.75
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_date             'apr 13 10:10:07 2007'
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;
;
_cell_angle_alpha                89.985(13)
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_cell_angle_gamma                77.478(12)
_cell_formula_units_Z            2
_cell_length_a                   11.693(2)
_cell_length_b                   12.8918(16)
_cell_length_c                   13.172(3)
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    103(1)
_cell_measurement_theta_max      51.2205
_cell_measurement_theta_min      3.5255
_cell_volume                     1744.2(6)
_computing_cell_refinement
;
crysalis red, oxford diffraction ltd.,
version 1.171.30.3 (release 12-05-2006 crysalis171 .net)
;
_computing_data_collection
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crysalis ccd, oxford diffraction ltd.,
version 1.171.30.3 (release 12-05-2006 crysalis171 .net)
;
_computing_data_reduction
;
crysalis red, oxford diffraction ltd.,
version 1.171.30.3 (release 12-05-2006 crysalis171 .net)
;
_computing_molecular_graphics    'platon (spek, 1990)'
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_computing_structure_solution    'sir-97 (altomare, 1993)'
_diffrn_ambient_temperature      103(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
1 omega -78.00 -23.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 -75.0000 120.0000 0.0000 0.0000 55
2 omega -37.00 18.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 87.0000 44.0000 0.0000 0.0000 55
3 omega 23.00 78.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 75.0000 120.0000 0.0000 0.0000 55
4 omega -23.00 28.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 -45.0000 120.0000 0.0000 0.0000 51
5 omega 24.00 75.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 45.0000 240.0000 0.0000 0.0000 51
6 omega -113.00 -63.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 117.0000 178.0000 0.0000 0.0000 50
7 omega -106.00 -54.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 105.0000 92.0000 0.0000 0.0000 52
8 phi 60.00 120.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
-40.0000 -60.8272 0.0000 - 0.0000 0.0000 60
9 omega -139.00 -84.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -75.0000 240.0000 0.0000 0.0000 55
10 omega -82.00 -29.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -66.0000 345.0000 0.0000 0.0000 53
11 omega -54.00 -2.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 105.0000 92.0000 0.0000 0.0000 52
12 omega -135.00 -83.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -60.0000 289.0000 0.0000 0.0000 52
13 omega -137.00 -83.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -69.0000 259.0000 0.0000 0.0000 54
14 omega -83.00 -28.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -72.0000 149.0000 0.0000 0.0000 55
15 omega -83.00 -29.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -69.0000 259.0000 0.0000 0.0000 54
16 omega -131.00 -83.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -66.0000 345.0000 0.0000 0.0000 48
17 omega -140.00 -84.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -78.0000 45.0000 0.0000 0.0000 56
18 omega 29.00 84.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 75.0000 23.0000 0.0000 0.0000 55
19 omega 31.00 84.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 66.0000 209.0000 0.0000 0.0000 53
20 omega 31.00 84.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 75.0000 240.0000 0.0000 0.0000 53
21 omega 98.00 126.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 45.0000 120.0000 0.0000 0.0000 28
22 omega 46.00 93.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 -75.0000 240.0000 0.0000 0.0000 47
23 omega 47.00 77.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 45.0000 0.0000 0.0000 0.0000 30
24 omega 35.00 85.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 45.0000 120.0000 0.0000 0.0000 50
;
_diffrn_measurement_device_type  'oxford diffraction gemini ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'enhance (cu) x-ray source'
_diffrn_radiation_type           cuk\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11103
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        51.27
_diffrn_reflns_theta_max         51.27
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.236
_exptl_absorpt_correction_T_max  1.450
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crysalis red, oxford diffraction ltd.,
version 1.171.30.3 (release 12-05-2006 crysalis171 .net)
(compiled may 12 2006,14:43:55)
empirical absorption correction using spherical harmonics,
implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0297p)^2^] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2138
_reflns_number_total             3742
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            b712161j.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_structure_factor_coef' value 'fsqd' changed to
'Fsqd' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_atom_site_refinement_flags' value 'r' changed to 'R' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7102337