#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:23:02 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/88/7238852.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_7238852
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Maynard-Casely, Helen E.'
'Robson, Richard'
'White, Keith F.'
_publ_section_title
;
 Copper(ii) coordination polymers of imdc− (H2imdc+ = the
 1,3-bis(carboxymethyl)imidazolium cation): unusual sheet interpenetration
 and an unexpected single crystal-to-single crystal transformation
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9729
_journal_paper_doi               10.1039/c3ce41226a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H28 Cu3 F6 N4 O14 Si'
_chemical_formula_weight         833.13
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.054(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4176(2)
_cell_length_b                   22.5346(3)
_cell_length_c                   10.1644(2)
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.47
_cell_measurement_theta_min      3.92
_cell_volume                     2719.19(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9363
_diffrn_reflns_theta_full        74.50
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small plate'
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0266
_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/[σ²(Fo²)+(0.0412P)²+2.9698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                3562
_reflns_number_total             3687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41226a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7238852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
C1 C 0.1578(3) 0.64303(17) 0.8840(5) 0.0172(8) Uani 1 1 d .
C1S C 0.1664(5) 0.6511(3) 0.3572(7) 0.0459(14) Uani 1 1 d .
H1S1 H 0.1914 0.6901 0.3973 0.069 Uiso 1 1 calc R
H1S2 H 0.1037 0.6561 0.2730 0.069 Uiso 1 1 calc R
H1S3 H 0.2290 0.6311 0.3351 0.069 Uiso 1 1 calc R
C2 C 0.1161(4) 0.70667(18) 0.8590(5) 0.0221(9) Uani 1 1 d .
H2A H 0.1610 0.7276 0.8073 0.026 Uiso 1 1 calc R
H2B H 0.0368 0.7062 0.8005 0.026 Uiso 1 1 calc R
C2S C 0.4528(5) 0.6543(2) 1.2550(6) 0.0408(13) Uani 1 1 d .
H2S1 H 0.5291 0.6467 1.3151 0.061 Uiso 1 1 calc R
H2S2 H 0.3996 0.6278 1.2803 0.061 Uiso 1 1 calc R
H2S3 H 0.4323 0.6956 1.2656 0.061 Uiso 1 1 calc R
C3 C 0.0399(3) 0.74712(17) 1.0415(4) 0.0179(8) Uani 1 1 d .
H10 H -0.0337 0.7309 1.0080 0.021 Uiso 1 1 calc R
C4 C 0.2169(4) 0.7700(2) 1.0638(5) 0.0296(9) Uani 1 1 d .
H14 H 0.2884 0.7721 1.0476 0.035 Uiso 1 1 calc R
C5 C 0.6877(4) 0.2953(2) 1.1683(5) 0.0296(9) Uani 1 1 d .
H13 H 0.7348 0.3191 1.2394 0.035 Uiso 1 1 calc R
C6 C 0.5112(4) 0.29910(18) 1.2441(5) 0.0190(8) Uani 1 1 d .
H4A H 0.5601 0.2974 1.3405 0.023 Uiso 1 1 calc R
H4B H 0.4492 0.2704 1.2351 0.023 Uiso 1 1 calc R
C7 C 0.4613(3) 0.36091(17) 1.2161(4) 0.0177(8) Uani 1 1 d .
C8 C 0.5498(3) 0.48951(17) 0.8841(4) 0.0155(8) Uani 1 1 d .
C9 C 0.6592(3) 0.4970(2) 0.8459(5) 0.0185(8) Uani 1 1 d .
H6A H 0.6547 0.4730 0.7627 0.022 Uiso 1 1 calc R
H6B H 0.6673 0.5391 0.8228 0.022 Uiso 1 1 calc R
C10 C 0.8090(4) 0.42393(18) 0.9746(4) 0.0227(8) Uani 1 1 d .
H9 H 0.7867 0.3904 0.9163 0.027 Uiso 1 1 calc R
C11 C -0.1043(4) 0.42639(19) 1.0916(5) 0.0243(8) Uani 1 1 d .
H12 H -0.0531 0.3953 1.1302 0.029 Uiso 1 1 calc R
C12 C -0.1880(4) 0.51405(17) 1.0603(5) 0.0201(8) Uani 1 1 d .
H11 H -0.2065 0.5542 1.0726 0.024 Uiso 1 1 calc R
C13 C -0.0170(4) 0.5077(2) 1.2603(4) 0.0192(8) Uani 1 1 d .
H8A H -0.0046 0.4813 1.3411 0.023 Uiso 1 1 calc R
H8B H -0.0410 0.5470 1.2850 0.023 Uiso 1 1 calc R
C14 C 0.0921(3) 0.51418(16) 1.2218(4) 0.0141(7) Uani 1 1 d .
N1 N 0.1227(3) 0.74027(14) 0.9845(4) 0.0185(7) Uani 1 1 d .
N2 N 0.5773(3) 0.28048(14) 1.1532(3) 0.0185(7) Uani 1 1 d .
N3 N 0.7590(3) 0.47900(16) 0.9558(4) 0.0195(7) Uani 1 1 d .
N4 N -0.1047(3) 0.48298(15) 1.1443(3) 0.0177(6) Uani 1 1 d .
O1S O 0.1307(3) 0.61676(17) 0.4520(4) 0.0408(9) Uani 1 1 d .
H1S H 0.1080 0.6392 0.5042 0.061 Uiso 1 1 calc R
O1W O 0.4179(3) 0.11881(16) -0.1054(4) 0.0326(7) Uani 1 1 d D
H1W1 H 0.473(3) 0.107(3) -0.042(4) 0.049 Uiso 1 1 d D
H1W2 H 0.024(4) 0.276(2) 0.025(5) 0.049 Uiso 1 1 d D
O2S O 0.4493(3) 0.64402(16) 1.1182(4) 0.0379(8) Uani 1 1 d .
H2S H 0.5140 0.6487 1.1094 0.057 Uiso 1 1 calc R
O2W O -0.0237(3) 0.30375(15) 0.0085(4) 0.0345(8) Uani 1 1 d D
H2W1 H 0.357(2) 0.124(3) -0.087(5) 0.052 Uiso 1 1 d D
H2W2 H -0.065(4) 0.308(3) -0.073(2) 0.052 Uiso 1 1 d D
O6 O 0.4121(3) 0.37796(13) 1.3016(3) 0.0223(6) Uani 1 1 d .
F1 F 0.1257(2) 0.20954(12) 0.0795(3) 0.0282(6) Uani 1 1 d .
F2 F 0.2925(2) 0.21184(12) 0.2741(3) 0.0317(6) Uani 1 1 d .
F3 F 0.2191(2) 0.14164(12) -0.0344(3) 0.0293(6) Uani 1 1 d .
F4 F 0.3018(2) 0.23415(13) 0.0465(3) 0.0364(6) Uani 1 1 d .
F5 F 0.3820(2) 0.14492(13) 0.1600(3) 0.0353(6) Uani 1 1 d .
F6 F 0.2041(3) 0.11980(12) 0.1868(3) 0.0358(6) Uani 1 1 d .
Si1 Si 0.25546(10) 0.17767(5) 0.12006(12) 0.0207(2) Uani 1 1 d .
O1 O 0.3559(2) 0.54702(12) 0.9935(3) 0.0123(5) Uani 1 1 d D
H1O1 H 0.384(4) 0.5795(11) 1.028(5) 0.018 Uiso 1 1 d D
O2 O 0.2758(2) 0.54084(12) 0.6011(3) 0.0128(5) Uani 1 1 d D
H1O2 H 0.225(3) 0.5654(17) 0.564(5) 0.019 Uiso 1 1 d D
O3 O 0.1728(2) 0.62125(12) 1.0025(3) 0.0195(6) Uani 1 1 d .
O4 O 0.1682(3) 0.61713(13) 0.7804(3) 0.0257(6) Uani 1 1 d .
O5 O 0.4723(3) 0.38844(12) 1.1135(3) 0.0212(6) Uani 1 1 d .
O7 O 0.5578(2) 0.48169(13) 1.0096(3) 0.0162(6) Uani 1 1 d .
O8 O 0.4612(2) 0.49278(13) 0.7869(3) 0.0162(6) Uani 1 1 d .
O9 O 0.0812(2) 0.52689(13) 1.0979(3) 0.0174(6) Uani 1 1 d .
O10 O 0.1835(2) 0.49245(13) 0.8138(3) 0.0169(6) Uani 1 1 d .
Cu1 Cu 0.42268(4) 0.46962(2) 1.06485(5) 0.01293(12) Uani 1 1 d .
Cu2 Cu 0.31085(5) 0.55299(2) 0.79600(6) 0.01207(11) Uani 1 1 d .
Cu3 Cu 0.21609(4) 0.53871(2) 1.04069(5) 0.01370(13) Uani 1 1 d .
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'
F F 0.0727 0.0534 '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'
Si Si 0.2541 0.3302 '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
O4 C1 O3 127.0(4) . .
O4 C1 C2 114.6(4) . .
O3 C1 C2 118.3(4) . .
N1 C2 C1 114.4(4) . .
N2 C3 N1 108.5(3) 3_455 .
C5 C4 N1 106.7(4) 3_455 .
C4 C5 N2 107.4(4) 3_545 .
N2 C6 C7 114.7(3) . .
O5 C7 O6 128.0(4) . .
O5 C7 C6 118.2(3) . .
O6 C7 C6 113.8(4) . .
O8 C8 O7 126.8(4) . .
O8 C8 C9 115.8(4) . .
O7 C8 C9 117.4(4) . .
N3 C9 C8 113.1(3) . .
C11 C10 N3 107.2(4) 1_655 .
C10 C11 N4 106.6(4) 1_455 .
N4 C12 N3 108.0(3) . 1_455
N4 C13 C14 109.7(3) . .
O10 C14 O9 125.7(4) 2_565 .
O10 C14 C13 118.5(3) 2_565 .
O9 C14 C13 115.8(3) . .
C3 N1 C4 108.7(3) . .
C3 N1 C2 126.0(4) . .
C4 N1 C2 125.4(4) . .
C3 N2 C5 108.7(3) 3_545 .
C3 N2 C6 125.5(4) 3_545 .
C5 N2 C6 125.8(4) . .
C12 N3 C10 109.1(3) 1_655 .
C12 N3 C9 123.7(4) 1_655 .
C10 N3 C9 127.1(4) . .
C12 N4 C11 109.1(3) . .
C12 N4 C13 124.9(3) . .
C11 N4 C13 125.3(3) . .
C7 O6 Cu2 130.4(3) . 2_565
F4 Si1 F5 91.26(16) . .
F4 Si1 F6 177.20(17) . .
F5 Si1 F6 90.02(16) . .
F4 Si1 F2 91.82(15) . .
F5 Si1 F2 89.73(14) . .
F6 Si1 F2 90.68(15) . .
F4 Si1 F1 89.77(15) . .
F5 Si1 F1 178.83(16) . .
F6 Si1 F1 88.93(15) . .
F2 Si1 F1 90.79(14) . .
F4 Si1 F3 89.07(15) . .
F5 Si1 F3 89.38(13) . .
F6 Si1 F3 88.45(15) . .
F2 Si1 F3 178.76(15) . .
F1 Si1 F3 90.09(14) . .
Cu2 O1 Cu3 104.90(13) . .
Cu2 O1 Cu1 114.04(13) . .
Cu3 O1 Cu1 97.66(12) . .
Cu2 O2 Cu3 113.74(14) . 2_564
Cu2 O2 Cu1 105.49(13) . 2_564
Cu3 O2 Cu1 96.72(12) 2_564 2_564
C1 O3 Cu3 121.1(3) . .
C1 O4 Cu2 121.1(3) . .
C7 O5 Cu1 124.9(3) . .
C8 O7 Cu1 119.6(3) . .
C8 O8 Cu1 132.4(3) . 2_564
C8 O8 Cu2 122.2(3) . .
Cu1 O8 Cu2 83.52(9) 2_564 .
C14 O9 Cu3 118.7(3) . .
C14 O10 Cu2 123.0(3) 2_564 .
O7 Cu1 O5 88.22(12) . .
O7 Cu1 O1 94.31(12) . .
O5 Cu1 O1 171.92(13) . .
O7 Cu1 O2 174.01(12) . 2_565
O5 Cu1 O2 94.66(12) . 2_565
O1 Cu1 O2 82.14(11) . 2_565
O7 Cu1 O8 106.31(11) . 2_565
O5 Cu1 O8 97.83(12) . 2_565
O1 Cu1 O8 88.83(11) . 2_565
O2 Cu1 O8 78.54(11) 2_565 2_565
O7 Cu1 Cu3 135.04(9) . .
O5 Cu1 Cu3 136.05(9) . .
O1 Cu1 Cu3 40.74(8) . .
O2 Cu1 Cu3 41.51(8) 2_565 .
O8 Cu1 Cu3 79.34(7) 2_565 .
O2 Cu2 O1 167.28(10) . .
O2 Cu2 O6 95.22(12) . 2_564
O1 Cu2 O6 92.12(12) . 2_564
O2 Cu2 O10 92.69(12) . .
O1 Cu2 O10 82.13(11) . .
O6 Cu2 O10 166.88(12) 2_564 .
O2 Cu2 O4 94.79(12) . .
O1 Cu2 O4 95.75(11) . .
O6 Cu2 O4 88.72(13) 2_564 .
O10 Cu2 O4 80.19(12) . .
O2 Cu2 O8 79.51(11) . .
O1 Cu2 O8 90.53(11) . .
O6 Cu2 O8 87.09(11) 2_564 .
O10 Cu2 O8 104.66(9) . .
O4 Cu2 O8 172.58(11) . .
O1 Cu3 O3 94.21(12) . .
O1 Cu3 O9 176.20(13) . .
O3 Cu3 O9 88.78(12) . .
O1 Cu3 O2 83.25(11) . 2_565
O3 Cu3 O2 172.27(13) . 2_565
O9 Cu3 O2 93.49(12) . 2_565
O1 Cu3 Cu1 41.60(8) . .
O3 Cu3 Cu1 134.82(9) . .
O9 Cu3 Cu1 134.99(9) . .
O2 Cu3 Cu1 41.77(8) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.243(5) .
C1 O3 1.263(5) .
C1 C2 1.521(5) .
C1S O1S 1.405(7) .
C2 N1 1.465(5) .
C2S O2S 1.398(6) .
C3 N2 1.327(5) 3_455
C3 N1 1.328(5) .
C4 C5 1.345(7) 3_455
C4 N1 1.384(6) .
C5 C4 1.345(7) 3_545
C5 N2 1.375(6) .
C6 N2 1.466(5) .
C6 C7 1.517(5) .
C7 O5 1.255(5) .
C7 O6 1.259(5) .
C8 O8 1.246(5) .
C8 O7 1.262(5) .
C8 C9 1.528(5) .
C9 N3 1.461(5) .
C10 C11 1.351(6) 1_655
C10 N3 1.376(5) .
C11 C10 1.351(6) 1_455
C11 N4 1.384(5) .
C12 N4 1.331(5) .
C12 N3 1.332(6) 1_455
C13 N4 1.461(5) .
C13 C14 1.524(5) .
C14 O10 1.250(5) 2_565
C14 O9 1.259(5) .
N2 C3 1.327(5) 3_545
N3 C12 1.332(6) 1_655
O6 Cu2 1.991(3) 2_565
F1 Si1 1.700(3) .
F2 Si1 1.683(3) .
F3 Si1 1.707(3) .
F4 Si1 1.662(3) .
F5 Si1 1.675(3) .
F6 Si1 1.679(3) .
O1 Cu2 1.924(3) .
O1 Cu3 1.942(3) .
O1 Cu1 1.976(3) .
O2 Cu2 1.919(3) .
O2 Cu3 1.968(3) 2_564
O2 Cu1 1.978(3) 2_564
O3 Cu3 1.944(3) .
O4 Cu2 2.255(3) .
O5 Cu1 1.947(3) .
O7 Cu1 1.939(3) .
O8 Cu1 2.326(3) 2_564
O8 Cu2 2.332(3) .
O9 Cu3 1.946(3) .
O10 C14 1.250(5) 2_564
O10 Cu2 2.136(3) .
Cu1 O2 1.978(3) 2_565
Cu1 O8 2.326(3) 2_565
Cu1 Cu3 2.9488(6) .
Cu2 O6 1.991(3) 2_564
Cu3 O2 1.968(3) 2_565
