#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:42:02 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227187.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_7227187
loop_
_publ_author_name
'Martínez-Benito, Carla'
'Pasán, Jorge'
'Martín, Tomás'
'Lago, Ana B.'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Tailor-made copper(ii) coordination polymers based on the C3 symmetric
 methanetriacetate as a ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              376
_journal_paper_doi               10.1039/C6CE02351G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
'Cu12, 4(C7 H7 O6), 6(C24 H16 N6), 90(H2 O1), 12(N1 O3)'
_chemical_formula_sum            'C172 H304 Cu12 N48 O150'
_chemical_formula_weight         6206.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-18 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   23.6201(4)
_cell_length_b                   23.6201(4)
_cell_length_c                   13.6105(3)
_cell_measurement_reflns_used    16373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3353
_cell_measurement_theta_min      3.7396
_cell_volume                     6576.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.495
_diffrn_reflns_theta_min         3.743
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+3.8896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             4410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02351g2.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
'Adding full bibliography for 7227182--7227187.cif.'
_cod_original_cell_volume        6576.1(3)
_cod_database_code               7227187
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51299(2) 0.13710(2) 0.37272(2) 0.02291(10) Uani 1 1 d . . . . .
C1 C 0.57122(7) 0.21765(8) 0.53787(12) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.59772(7) 0.28349(7) 0.58664(12) 0.0204(3) Uani 1 1 d . . . . .
H2A H 0.5991 0.2783 0.6571 0.025 Uiso 1 1 calc R U . . .
H2B H 0.5684 0.3002 0.5737 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6667 0.3333 0.55013(19) 0.0183(5) Uani 1 3 d S T P . .
H3 H 0.6667 0.3333 0.4781 0.022 Uiso 1 3 calc R U P . .
C4 C 0.65500(9) 0.18089(9) 0.34784(14) 0.0310(4) Uani 1 1 d . . . . .
H4 H 0.6632 0.2165 0.3870 0.037 Uiso 1 1 calc R U . . .
C5 C 0.70677(9) 0.18072(9) 0.30157(16) 0.0357(4) Uani 1 1 d . . . . .
H5 H 0.7492 0.2153 0.3102 0.043 Uiso 1 1 calc R U . . .
C6 C 0.69474(9) 0.12851(9) 0.24221(16) 0.0361(4) Uani 1 1 d . . . . .
H6 H 0.7288 0.1278 0.2091 0.043 Uiso 1 1 calc R U . . .
C7 C 0.63099(8) 0.07704(8) 0.23256(15) 0.0304(4) Uani 1 1 d . . . . .
H7 H 0.6218 0.0413 0.1932 0.037 Uiso 1 1 calc R U . . .
C8 C 0.58151(8) 0.07985(7) 0.28234(12) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.51112(7) 0.03152(7) 0.27092(11) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.40809(8) 0.02569(7) 0.28417(11) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.37535(8) 0.05370(8) 0.34405(12) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.30879(9) 0.02306(9) 0.36060(14) 0.0305(4) Uani 1 1 d . . . . .
H12 H 0.2806 -0.0168 0.3310 0.037 Uiso 1 1 calc R U . . .
C13 C 0.28484(10) 0.05318(10) 0.42258(17) 0.0397(5) Uani 1 1 d . . . . .
H13 H 0.2402 0.0338 0.4343 0.048 Uiso 1 1 calc R U . . .
C14 C 0.32759(11) 0.11168(10) 0.46635(16) 0.0406(5) Uani 1 1 d . . . . .
H14 H 0.3123 0.1329 0.5067 0.049 Uiso 1 1 calc R U . . .
C15 C 0.39413(10) 0.13846(9) 0.44919(14) 0.0315(4) Uani 1 1 d . . . . .
H15 H 0.4232 0.1774 0.4801 0.038 Uiso 1 1 calc R U . . .
N1 N 0.59340(7) 0.13199(7) 0.33869(10) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.47223(6) 0.05386(6) 0.30184(10) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.41766(7) 0.11023(7) 0.38995(10) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.57236(6) 0.17183(6) 0.58038(10) 0.0321(3) Uani 1 1 d . . . . .
O2 O 0.54898(6) 0.21451(6) 0.45080(10) 0.0296(3) Uani 1 1 d . . . . .
O1W O 0.52488(6) 0.18719(6) 0.22787(9) 0.0290(3) Uani 1 1 d . . . . .
O2W O 0.48733(13) 0.04884(11) 0.52048(16) 0.0536(6) Uani 0.75 1 d . . P A 1
O3W O 0.5441(3) 0.0460(3) 0.5408(6) 0.0556(17) Uani 0.25 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O2 Cu1 N2 175.47(6) . .
O2 Cu1 N1 101.75(6) . .
N2 Cu1 N1 80.31(6) . .
O2 Cu1 N3 97.39(6) . .
N2 Cu1 N3 80.26(6) . .
N1 Cu1 N3 160.24(6) . .
O2 Cu1 O1W 96.07(5) . .
N2 Cu1 O1W 88.03(5) . .
N1 Cu1 O1W 87.50(5) . .
N3 Cu1 O1W 95.36(5) . .
O1 C1 O2 124.59(15) . .
O1 C1 C2 121.04(15) . .
O2 C1 C2 114.36(14) . .
C1 C2 C3 112.41(12) . .
C2 C3 C2 110.09(11) . 2_655
C2 C3 C2 110.09(11) . 3_665
C2 C3 C2 110.09(11) 2_655 3_665
N1 C4 C5 122.64(17) . .
C4 C5 C6 118.95(17) . .
C5 C6 C7 119.08(18) . .
C8 C7 C6 118.97(17) . .
N1 C8 C7 121.70(15) . .
N1 C8 C9 113.72(14) . .
C7 C8 C9 124.22(15) . .
N2 C9 C9 116.12(9) . 4
N2 C9 C8 113.03(14) . .
C9 C9 C8 130.76(10) 4 .
N2 C10 C10 116.23(9) . 4
N2 C10 C11 113.07(14) . .
C10 C10 C11 130.67(9) 4 .
N3 C11 C12 121.75(15) . .
N3 C11 C10 113.55(14) . .
C12 C11 C10 124.41(15) . .
C11 C12 C13 118.53(17) . .
C14 C13 C12 119.62(18) . .
C13 C14 C15 118.69(18) . .
N3 C15 C14 122.28(18) . .
C4 N1 C8 118.64(15) . .
C4 N1 Cu1 125.30(12) . .
C8 N1 Cu1 114.26(11) . .
C9 N2 C10 125.36(14) . .
C9 N2 Cu1 117.52(10) . .
C10 N2 Cu1 117.03(10) . .
C15 N3 C11 119.04(15) . .
C15 N3 Cu1 126.18(13) . .
C11 N3 Cu1 114.33(11) . .
C1 O2 Cu1 122.89(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9082(12) .
Cu1 N2 1.9571(14) .
Cu1 N1 2.0163(15) .
Cu1 N3 2.0246(14) .
Cu1 O1W 2.2435(12) .
C1 O1 1.239(2) .
C1 O2 1.283(2) .
C1 C2 1.509(2) .
C2 C3 1.5388(17) .
C3 C2 1.5389(17) 2_655
C3 C2 1.5389(17) 3_665
C4 N1 1.337(2) .
C4 C5 1.377(3) .
C5 C6 1.380(3) .
C6 C7 1.390(3) .
C7 C8 1.381(2) .
C8 N1 1.356(2) .
C8 C9 1.481(2) .
C9 N2 1.336(2) .
C9 C9 1.410(3) 4
C10 N2 1.337(2) .
C10 C10 1.404(3) 4
C10 C11 1.487(2) .
C11 N3 1.356(2) .
C11 C12 1.381(2) .
C12 C13 1.393(3) .
C13 C14 1.374(3) .
C14 C15 1.389(3) .
C15 N3 1.332(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.017 2682 1047 ' '
