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_7102338
_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         'C44 H78 Cu4 I4 N2 P8'
_chemical_formula_sum            'C44 H78 Cu4 I4 N2 P8'
_chemical_formula_weight         1644.64
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Apr 13 16:08:54 2007'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
;
_cell_angle_alpha                90
_cell_angle_beta                 111.426(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.505(3)
_cell_length_b                   11.6415(18)
_cell_length_c                   18.001(3)
_cell_measurement_reflns_used    6773
_cell_measurement_temperature    104(1)
_cell_measurement_theta_max      51.2281
_cell_measurement_theta_min      2.6216
_cell_volume                     3024.7(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
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)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      104(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
1 omega -28.00 23.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 45.0000 120.0000 0.0000 0.0000 51

2 omega -28.00 23.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 45.0000 0.0000 0.0000 0.0000 51

3 omega 23.00 78.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 75.0000 120.0000 0.0000 0.0000 55

4 omega 25.00 77.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 0.1529 35.0000 -149.0000 0.0000 0.0000 52

5 omega -83.00 -28.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -72.0000 257.0000 0.0000 0.0000 55

6 omega -89.00 -38.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 45.0000 240.0000 0.0000 0.0000 51

7 omega -108.00 -56.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 108.0000 217.0000 0.0000 0.0000 52

8 omega -139.00 -84.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -75.0000 240.0000 0.0000 0.0000 55

9 omega -83.00 -30.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -65.0000 60.0000 0.0000 0.0000 53

10 omega -70.00 -29.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -60.8272 -69.0000 159.0000 0.0000 0.0000 41

11 omega 86.00 137.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 45.0000 0.0000 0.0000 0.0000 51

12 omega 39.00 90.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 -45.0000 240.0000 0.0000 0.0000 51

13 omega 35.00 63.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 35.0000 30.0000 0.0000 0.0000 28

14 omega 41.00 84.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 67.0000 183.0000 0.0000 0.0000 43

15 omega -12.00 38.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 -35.0000 149.0000 0.0000 0.0000 50

16 omega 86.00 137.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 45.0000 240.0000 0.0000 0.0000 51

17 omega 43.00 90.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 -35.0000 149.0000 0.0000 0.0000 47

18 omega 85.00 136.00 1.0000 34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 62.4840 55.0000 110.0000 0.0000 0.0000 51

;
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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;
;
_diffrn_reflns_theta_full        51.53
_diffrn_reflns_theta_max         51.53
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.841
_exptl_absorpt_correction_T_max  1.39953
_exptl_absorpt_correction_T_min  0.49020
_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            red
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2433
_reflns_number_total             3267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b712161j.txt
_cod_data_source_block           u512_neu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

2018-09-03
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C22 H39 Cu2 I2 N P4'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7102338