#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207851
loop_
_publ_author_name
'Sommer, Roger D.'
'Rheingold, Arnold L.'
_publ_section_title
;
 A copper(I) coordination polymer containing an adamantane P--N cage
 ligand
;
_journal_coeditor_code           OM6275
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m74
_journal_page_last               m76
_journal_paper_doi               10.1107/S1600536805040791
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu I (C6 H18 N6 P4)]'
_chemical_formula_moiety         'C6 H18 Cu I N6 P4'
_chemical_formula_sum            'C6 H18 Cu I N6 P4'
_chemical_formula_weight         488.58
_chemical_name_systematic
;
catena-poly[[iodocopper(I)]-μ-2,4,6,8,9,10-hexamethyl-2,4,6,8,9,10-hexaaza-
1,3,5,7-tetraphosphaadamantane-κ²P¹:P³]
;
_space_group_crystal_system      monoclinic
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.8630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4321(5)
_cell_length_b                   11.6068(7)
_cell_length_c                   16.2351(10)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     1583.20(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and POV-Ray (Persistence of Vision Pty. Ltd, 2004)'
_computing_publication_material  'WinGX (Version 1.70; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0215
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9801
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.726
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+1.8652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                3234
_reflns_number_total             3605
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6275.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' 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 

The following automatic conversions were performed:

'_space_group_crystal_system' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207851
_cod_database_fobs_code          2207851
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I1 0.72936(2) 0.579312(15) 0.069568(12) 0.02046(6) Uani d . 1 I
Cu1 0.87384(4) 0.71572(3) 0.17027(2) 0.01346(8) Uani d . 1 Cu
P1 1.04422(8) 0.63047(6) 0.26493(4) 0.01229(14) Uani d . 1 P
P2 1.18719(9) 0.62129(6) 0.43828(5) 0.01779(15) Uani d . 1 P
P3 1.39471(8) 0.58751(6) 0.29620(5) 0.01705(15) Uani d . 1 P
P4 1.16248(8) 0.40671(6) 0.33530(4) 0.01180(14) Uani d . 1 P
N1 1.0492(3) 0.67457(19) 0.36375(14) 0.0160(5) Uani d . 1 N
N2 1.3636(3) 0.63634(19) 0.39244(15) 0.0181(5) Uani d . 1 N
N3 1.2322(3) 0.64358(19) 0.23728(14) 0.0156(5) Uani d . 1 N
N4 1.3376(3) 0.44569(19) 0.30059(15) 0.0158(5) Uani d . 1 N
N5 1.1578(3) 0.47475(19) 0.42786(14) 0.0151(5) Uani d . 1 N
N6 1.0262(2) 0.48477(18) 0.27578(13) 0.0120(4) Uani d . 1 N
C1 0.9770(4) 0.7866(2) 0.38322(18) 0.0205(6) Uani d . 1 C
H1A 1.0461 0.8494 0.3675 0.031 Uiso calc R 1 H
H1B 0.9649 0.7909 0.4426 0.031 Uiso calc R 1 H
H1C 0.8724 0.7938 0.3524 0.031 Uiso calc R 1 H
C2 1.4423(4) 0.7485(3) 0.4131(2) 0.0286(7) Uani d . 1 C
H2A 1.5502 0.7479 0.395 0.043 Uiso calc R 1 H
H2B 1.4477 0.7608 0.473 0.043 Uiso calc R 1 H
H2C 1.3809 0.8109 0.385 0.043 Uiso calc R 1 H
C3 1.2445(4) 0.6293(3) 0.14700(18) 0.0231(6) Uani d . 1 C
H3A 1.2028 0.5535 0.1295 0.035 Uiso calc R 1 H
H3B 1.3562 0.6352 0.1352 0.035 Uiso calc R 1 H
H3C 1.1824 0.6896 0.1169 0.035 Uiso calc R 1 H
C4 1.4647(4) 0.3604(3) 0.3021(3) 0.0486(11) Uani d . 1 C
H4A 1.5276 0.3634 0.3557 0.073 Uiso calc R 1 H
H4B 1.5334 0.377 0.2579 0.073 Uiso calc R 1 H
H4C 1.4183 0.2834 0.2939 0.073 Uiso calc R 1 H
C5 1.2448(4) 0.4127(2) 0.49809(18) 0.0216(6) Uani d . 1 C
H5A 1.234 0.3294 0.4894 0.032 Uiso calc R 1 H
H5B 1.1999 0.4339 0.5497 0.032 Uiso calc R 1 H
H5C 1.3576 0.434 0.5014 0.032 Uiso calc R 1 H
C6 0.8605(3) 0.4478(2) 0.28647(18) 0.0154(5) Uani d . 1 C
H6A 0.8445 0.3689 0.2659 0.023 Uiso calc R 1 H
H6B 0.7857 0.4996 0.2553 0.023 Uiso calc R 1 H
H6C 0.8419 0.4506 0.3452 0.023 Uiso calc R 1 H
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 0 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
P4 Cu1 P1 2_755 . 122.82(3)
P4 Cu1 I1 2_755 . 122.69(2)
P1 Cu1 I1 . . 114.49(2)
N1 P1 N3 . . 106.14(12)
N1 P1 N6 . . 101.44(11)
N3 P1 N6 . . 102.12(11)
N1 P1 Cu1 . . 118.83(8)
N3 P1 Cu1 . . 109.81(8)
N6 P1 Cu1 . . 116.74(8)
N1 P2 N5 . . 101.67(11)
N1 P2 N2 . . 102.50(12)
N5 P2 N2 . . 100.33(11)
N2 P3 N4 . . 102.43(12)
N2 P3 N3 . . 101.87(11)
N4 P3 N3 . . 99.89(11)
N4 P4 N6 . . 103.64(11)
N4 P4 N5 . . 104.91(12)
N6 P4 N5 . . 100.93(11)
N4 P4 Cu1 . 2_745 111.89(8)
N6 P4 Cu1 . 2_745 114.93(8)
N5 P4 Cu1 . 2_745 118.82(8)
C1 N1 P1 . . 119.58(18)
C1 N1 P2 . . 115.53(18)
P1 N1 P2 . . 121.47(14)
C2 N2 P3 . . 113.5(2)
C2 N2 P2 . . 112.0(2)
P3 N2 P2 . . 124.52(13)
C3 N3 P1 . . 113.37(18)
C3 N3 P3 . . 112.63(18)
P1 N3 P3 . . 122.39(14)
C4 N4 P4 . . 118.4(2)
C4 N4 P3 . . 116.3(2)
P4 N4 P3 . . 121.83(13)
C5 N5 P4 . . 113.91(18)
C5 N5 P2 . . 110.15(17)
P4 N5 P2 . . 122.04(14)
C6 N6 P4 . . 112.14(17)
C6 N6 P1 . . 112.98(16)
P4 N6 P1 . . 121.66(13)
N1 C1 H1A . . 109.5
N1 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
N1 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N2 C2 H2A . . 109.5
N2 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N2 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N3 C3 H3A . . 109.5
N3 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
N3 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
N4 C4 H4A . . 109.5
N4 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
N4 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
N5 C5 H5A . . 109.5
N5 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
N5 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
N6 C6 H6A . . 109.5
N6 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
N6 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Cu1 . 2.5151(4)
Cu1 P4 2_755 2.2387(7)
Cu1 P1 . 2.2430(7)
P1 N1 . 1.681(2)
P1 N3 . 1.691(2)
P1 N6 . 1.708(2)
P2 N1 . 1.721(2)
P2 N5 . 1.725(2)
P2 N2 . 1.728(3)
P3 N2 . 1.703(3)
P3 N4 . 1.718(2)
P3 N3 . 1.730(2)
P4 N4 . 1.686(2)
P4 N6 . 1.699(2)
P4 N5 . 1.701(2)
P4 Cu1 2_745 2.2387(7)
N1 C1 . 1.481(3)
N2 C2 . 1.487(3)
N3 C3 . 1.487(4)
N4 C4 . 1.458(4)
N5 C5 . 1.488(3)
N6 C6 . 1.486(3)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 H2A . 0.98
C2 H2B . 0.98
C2 H2C . 0.98
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 H5A . 0.98
C5 H5B . 0.98
C5 H5C . 0.98
C6 H6A . 0.98
C6 H6B . 0.98
C6 H6C . 0.98
