#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034019
loop_
_publ_author_name
'Robinson, Thomas P.'
'Price, Richard D.'
'Davidson, Matthew G.'
'Fox, Mark A.'
'Johnson, Andrew L.'
_publ_section_title
;
 Why are the {Cu4N4} rings in copper(i) phosphinimide clusters
 [Cu{μ-N[double bond, length as m-dash]PR3}]4 (R = NMe3 or Ph) planar?
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5611
_journal_page_last               5619
_journal_paper_doi               10.1039/c5dt00255a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C12 H36 Cu2 N8 P2'
_chemical_formula_weight         481.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-08-12 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.23200(10)
_cell_length_b                   13.9940(2)
_cell_length_c                   13.3030(2)
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      8.18
_cell_volume                     2190.11(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17527
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         8.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+1.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                4242
_reflns_number_total             4667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00255a1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034019--7034020.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7034019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.02488(2) 0.495085(16) 0.34370(2) 0.01971(8) Uani 1 1 d .
Cu2 Cu 0.14365(2) 0.444153(18) 0.55310(2) 0.02218(8) Uani 1 1 d .
P1 P 0.20261(4) 0.43275(3) 0.35499(4) 0.01883(11) Uani 1 1 d .
P2 P 0.23322(4) 0.38157(3) 0.79617(4) 0.01783(11) Uani 1 1 d .
N2 N 0.16969(15) 0.45607(12) 0.70211(14) 0.0227(3) Uani 1 1 d .
N2P2 N 0.24329(16) 0.41931(12) 0.92034(14) 0.0256(4) Uani 1 1 d .
N2P1 N 0.29146(19) 0.52483(15) 0.38546(19) 0.0363(5) Uani 1 1 d .
N1 N 0.11710(15) 0.43922(13) 0.40358(15) 0.0254(4) Uani 1 1 d .
N1P2 N 0.18065(15) 0.27158(12) 0.79189(15) 0.0252(4) Uani 1 1 d .
N3P2 N 0.36004(15) 0.35593(14) 0.80638(17) 0.0300(4) Uani 1 1 d .
N1P1 N 0.15048(17) 0.42945(14) 0.21384(15) 0.0285(4) Uani 1 1 d .
N3P1 N 0.27741(19) 0.33237(15) 0.3950(2) 0.0412(5) Uani 1 1 d .
C7 C 0.0726(2) 0.26708(18) 0.7972(2) 0.0375(5) Uani 1 1 d .
H7A H 0.0122 0.2947 0.7281 0.056 Uiso 1 1 calc R
H7B H 0.0790 0.3032 0.8629 0.056 Uiso 1 1 calc R
H7C H 0.0543 0.2003 0.8040 0.056 Uiso 1 1 calc R
C2 C 0.0839(3) 0.3459(3) 0.1571(3) 0.0564(8) Uani 1 1 d .
H2A H 0.0080 0.3512 0.1523 0.085 Uiso 1 1 calc R
H2B H 0.1216 0.2884 0.1999 0.085 Uiso 1 1 calc R
H2C H 0.0772 0.3417 0.0807 0.085 Uiso 1 1 calc R
C10 C 0.2551(2) 0.52160(16) 0.9431(2) 0.0350(5) Uani 1 1 d .
H10A H 0.2326 0.5366 1.0020 0.053 Uiso 1 1 calc R
H10B H 0.2063 0.5566 0.8739 0.053 Uiso 1 1 calc R
H10C H 0.3345 0.5405 0.9688 0.053 Uiso 1 1 calc R
C8 C 0.1804(3) 0.20695(18) 0.7054(2) 0.0465(7) Uani 1 1 d .
H8A H 0.1730 0.1409 0.7255 0.070 Uiso 1 1 calc R
H8B H 0.2518 0.2140 0.7006 0.070 Uiso 1 1 calc R
H8C H 0.1163 0.2226 0.6321 0.070 Uiso 1 1 calc R
C9 C 0.3066(3) 0.36361(19) 1.0232(2) 0.0417(6) Uani 1 1 d .
H9A H 0.3878 0.3782 1.0545 0.063 Uiso 1 1 calc R
H9B H 0.2944 0.2953 1.0054 0.063 Uiso 1 1 calc R
H9C H 0.2800 0.3799 1.0789 0.063 Uiso 1 1 calc R
C6 C 0.3646(3) 0.3083(2) 0.3611(3) 0.0595(9) Uani 1 1 d .
H6A H 0.4384 0.3032 0.4285 0.089 Uiso 1 1 calc R
H6B H 0.3682 0.3583 0.3114 0.089 Uiso 1 1 calc R
H6C H 0.3458 0.2471 0.3208 0.089 Uiso 1 1 calc R
C5 C 0.2639(3) 0.2631(2) 0.4647(3) 0.0583(9) Uani 1 1 d .
H5A H 0.2457 0.2013 0.4258 0.087 Uiso 1 1 calc R
H5B H 0.2019 0.2823 0.4815 0.087 Uiso 1 1 calc R
H5C H 0.3345 0.2576 0.5355 0.087 Uiso 1 1 calc R
C4 C 0.3662(3) 0.5430(2) 0.3340(3) 0.0539(8) Uani 1 1 d .
H4A H 0.3548 0.6085 0.3048 0.081 Uiso 1 1 calc R
H4B H 0.3486 0.4980 0.2717 0.081 Uiso 1 1 calc R
H4C H 0.4456 0.5348 0.3909 0.081 Uiso 1 1 calc R
C12 C 0.4168(2) 0.4195(2) 0.7627(3) 0.0421(6) Uani 1 1 d .
H12A H 0.4849 0.4460 0.8256 0.063 Uiso 1 1 calc R
H12B H 0.3652 0.4716 0.7206 0.063 Uiso 1 1 calc R
H12C H 0.4387 0.3839 0.7122 0.063 Uiso 1 1 calc R
C3 C 0.3042(3) 0.5935(2) 0.4700(3) 0.0557(8) Uani 1 1 d .
H3A H 0.3793 0.5861 0.5352 0.084 Uiso 1 1 calc R
H3B H 0.2451 0.5833 0.4939 0.084 Uiso 1 1 calc R
H3C H 0.2970 0.6580 0.4389 0.084 Uiso 1 1 calc R
C11 C 0.4332(2) 0.2786(2) 0.8754(3) 0.0530(8) Uani 1 1 d .
H11A H 0.4603 0.2412 0.8303 0.080 Uiso 1 1 calc R
H11B H 0.3900 0.2372 0.9012 0.080 Uiso 1 1 calc R
H11C H 0.4984 0.3057 0.9410 0.080 Uiso 1 1 calc R
C1 C 0.0961(3) 0.5175(2) 0.1543(2) 0.0488(7) Uani 1 1 d .
H1A H 0.0940 0.5180 0.0797 0.073 Uiso 1 1 calc R
H1B H 0.1395 0.5727 0.1981 0.073 Uiso 1 1 calc R
H1C H 0.0184 0.5207 0.1452 0.073 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N2 172.91(8) . 3_566
N1 Cu1 Cu2 129.72(5) . 3_566
N2 Cu1 Cu2 44.37(5) 3_566 3_566
N1 Cu1 Cu2 42.20(5) . .
N2 Cu1 Cu2 131.71(5) 3_566 .
Cu2 Cu1 Cu2 87.518(10) 3_566 .
N1 Cu2 N2 176.98(8) . .
N1 Cu2 Cu1 134.38(5) . 3_566
N2 Cu2 Cu1 44.29(5) . 3_566
N1 Cu2 Cu1 41.90(5) . .
N2 Cu2 Cu1 136.59(5) . .
Cu1 Cu2 Cu1 92.482(10) 3_566 .
N1 P1 N3P1 111.09(9) . .
N1 P1 N2P1 115.13(10) . .
N3P1 P1 N2P1 109.03(12) . .
N1 P1 N1P1 117.77(10) . .
N3P1 P1 N1P1 102.40(11) . .
N2P1 P1 N1P1 100.17(10) . .
N2 P2 N3P2 111.50(9) . .
N2 P2 N1P2 121.78(10) . .
N3P2 P2 N1P2 101.08(9) . .
N2 P2 N2P2 110.63(9) . .
N3P2 P2 N2P2 111.42(10) . .
N1P2 P2 N2P2 99.59(9) . .
P2 N2 Cu1 127.65(10) . 3_566
P2 N2 Cu2 124.68(10) . .
Cu1 N2 Cu2 91.34(8) 3_566 .
C10 N2P2 C9 111.64(18) . .
C10 N2P2 P2 117.76(14) . .
C9 N2P2 P2 120.46(15) . .
C3 N2P1 C4 113.0(2) . .
C3 N2P1 P1 121.85(18) . .
C4 N2P1 P1 125.12(18) . .
P1 N1 Cu1 129.91(11) . .
P1 N1 Cu2 129.53(11) . .
Cu1 N1 Cu2 95.89(7) . .
C8 N1P2 C7 111.1(2) . .
C8 N1P2 P2 116.43(15) . .
C7 N1P2 P2 115.86(14) . .
C12 N3P2 C11 113.0(2) . .
C12 N3P2 P2 121.70(16) . .
C11 N3P2 P2 124.43(17) . .
C2 N1P1 C1 111.5(2) . .
C2 N1P1 P1 116.44(18) . .
C1 N1P1 P1 115.51(16) . .
C5 N3P1 C6 113.7(2) . .
C5 N3P1 P1 123.80(16) . .
C6 N3P1 P1 122.50(16) . .
N1P2 C7 H7A 109.5 . .
N1P2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1P2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1P1 C2 H2A 109.5 . .
N1P1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1P1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2P2 C10 H10A 109.5 . .
N2P2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2P2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1P2 C8 H8A 109.5 . .
N1P2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1P2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2P2 C9 H9A 109.5 . .
N2P2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2P2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3P1 C6 H6A 109.5 . .
N3P1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N3P1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3P1 C5 H5A 109.5 . .
N3P1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3P1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2P1 C4 H4A 109.5 . .
N2P1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2P1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3P2 C12 H12A 109.5 . .
N3P2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3P2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2P1 C3 H3A 109.5 . .
N2P1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N2P1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N3P2 C11 H11A 109.5 . .
N3P2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3P2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1P1 C1 H1A 109.5 . .
N1P1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1P1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.8454(17) .
Cu1 N2 1.8550(17) 3_566
Cu1 Cu2 2.6556(3) 3_566
Cu1 Cu2 2.7484(3) .
Cu2 N1 1.8561(17) .
Cu2 N2 1.8576(17) .
Cu2 Cu1 2.6556(3) 3_566
P1 N1 1.5413(17) .
P1 N3P1 1.6594(19) .
P1 N2P1 1.665(2) .
P1 N1P1 1.6787(18) .
P2 N2 1.5480(17) .
P2 N3P2 1.6596(17) .
P2 N1P2 1.6793(17) .
P2 N2P2 1.6805(17) .
N2 Cu1 1.8550(17) 3_566
N2P2 C10 1.457(3) .
N2P2 C9 1.461(3) .
N2P1 C3 1.429(3) .
N2P1 C4 1.461(3) .
N1P2 C8 1.463(3) .
N1P2 C7 1.464(3) .
N3P2 C12 1.446(3) .
N3P2 C11 1.462(3) .
N1P1 C2 1.450(3) .
N1P1 C1 1.463(3) .
N3P1 C5 1.408(3) .
N3P1 C6 1.457(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
