#------------------------------------------------------------------------------
#$Date: 2019-11-22 18:52:11 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/62/4516289.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_4516289
loop_
_publ_author_name
'Ramos Riesco, Miguel'
'Martínez-Casado, Francisco J.'
'Cheda, José A. Rodríguez'
'Redondo Yélamos, M. Isabel'
'da Silva, Iván'
'Plivelic, Tomás S.'
'López-Andrés, Sol'
'Ferloni, Paolo'
_publ_section_title
;
 New Advances in the One-Dimensional Coordination Polymer Copper(II)
 Alkanoates Series: Monotropic Polymorphism and Mesomorphism
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2005
_journal_paper_doi               10.1021/acs.cgd.5b00182
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         (C20H38Cu1O4)n
_chemical_formula_sum            'C18 H34 Cu O4'
_chemical_formula_weight         377.99
_chemical_name_common            'copper(II) nonanoate'
_chemical_name_systematic
;
 'catena((m3-nonanoato-O,O,O')-(m2-nonanoato-O,O')-copper(ii))'
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.77(3)
_cell_angle_beta                 95.21(3)
_cell_angle_gamma                103.89(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1530(10)
_cell_length_b                   8.5420(17)
_cell_length_c                   24.237(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1029.8(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.97800
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0411
_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)+(0.0850P)²+0.3731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                1257
_reflns_number_total             1360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00182_si_003.cif
_cod_data_source_block           CuC9_SingleXtal
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4516289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.79039(11) 0.48409(7) 0.02675(3) 0.0799(6) Uani 1 1 d .
O1 O 0.7171(7) 0.2622(5) -0.00095(17) 0.0909(12) Uani 1 1 d .
O2 O 0.9236(8) 0.7106(5) 0.04922(16) 0.0877(11) Uani 1 1 d .
C1 C 0.8595(14) 0.2070(8) -0.0347(3) 0.0871(17) Uani 1 1 d .
C2 C 0.7447(11) 0.0372(7) -0.0576(3) 0.0943(18) Uani 1 1 d .
H2A H 0.7005 -0.0334 -0.0275 0.113 Uiso 1 1 calc R
H2B H 0.8767 0.0009 -0.0774 0.113 Uiso 1 1 calc R
C3 C 0.4912(12) 0.0291(7) -0.0971(3) 0.101(2) Uani 1 1 d .
H3A H 0.3941 -0.0830 -0.1041 0.121 Uiso 1 1 calc R
H3B H 0.3758 0.0849 -0.0791 0.121 Uiso 1 1 calc R
C4 C 0.5483(13) 0.1020(8) -0.1514(3) 0.116(2) Uani 1 1 d .
H4A H 0.6562 0.0424 -0.1701 0.139 Uiso 1 1 calc R
H4B H 0.6543 0.2122 -0.1441 0.139 Uiso 1 1 calc R
C5 C 0.3003(14) 0.1036(9) -0.1901(3) 0.123(2) Uani 1 1 d .
H5A H 0.1849 -0.0049 -0.1939 0.148 Uiso 1 1 calc R
H5B H 0.2027 0.1726 -0.1729 0.148 Uiso 1 1 calc R
C6 C 0.3508(16) 0.1593(10) -0.2465(4) 0.142(3) Uani 1 1 d .
H6A H 0.4332 0.0840 -0.2649 0.170 Uiso 1 1 calc R
H6B H 0.4803 0.2632 -0.2425 0.170 Uiso 1 1 calc R
C7 C 0.1098(17) 0.1765(11) -0.2838(4) 0.152(3) Uani 1 1 d .
H7A H -0.0248 0.0747 -0.2861 0.183 Uiso 1 1 calc R
H7B H 0.0341 0.2572 -0.2667 0.183 Uiso 1 1 calc R
C8 C 0.163(2) 0.2221(13) -0.3406(5) 0.191(4) Uani 1 1 d .
H8A H 0.2296 0.1386 -0.3584 0.229 Uiso 1 1 calc R
H8B H 0.3033 0.3212 -0.3383 0.229 Uiso 1 1 calc R
C9 C -0.076(3) 0.2468(15) -0.3767(5) 0.231(5) Uani 1 1 d .
H9A H -0.0249 0.2742 -0.4130 0.347 Uiso 1 1 calc R
H9B H -0.1400 0.3327 -0.3605 0.347 Uiso 1 1 calc R
H9C H -0.2169 0.1491 -0.3798 0.347 Uiso 1 1 calc R
O3 O 0.3727(7) 0.4616(4) 0.04639(19) 0.0771(11) Uani 1 1 d .
O4 O 1.0084(8) 0.4337(5) 0.09120(15) 0.0870(12) Uani 1 1 d .
C10 C 0.2539(13) 0.4341(6) 0.0901(3) 0.0760(16) Uani 1 1 d .
C11 C 0.4069(11) 0.4014(7) 0.1407(2) 0.0889(18) Uani 1 1 d .
H11A H 0.5641 0.4906 0.1488 0.107 Uiso 1 1 calc R
H11B H 0.4700 0.3054 0.1332 0.107 Uiso 1 1 calc R
C12 C 0.2601(12) 0.3772(8) 0.1915(3) 0.0997(19) Uani 1 1 d .
H12A H 0.1000 0.2898 0.1837 0.120 Uiso 1 1 calc R
H12B H 0.2033 0.4745 0.2005 0.120 Uiso 1 1 calc R
C13 C 0.4291(13) 0.3382(8) 0.2415(3) 0.112(2) Uani 1 1 d .
H13A H 0.4776 0.2379 0.2330 0.135 Uiso 1 1 calc R
H13B H 0.5941 0.4226 0.2478 0.135 Uiso 1 1 calc R
C14 C 0.2932(15) 0.3223(9) 0.2940(3) 0.131(2) Uani 1 1 d .
H14A H 0.1274 0.2387 0.2874 0.157 Uiso 1 1 calc R
H14B H 0.2460 0.4230 0.3025 0.157 Uiso 1 1 calc R
C15 C 0.4579(18) 0.2822(10) 0.3439(3) 0.151(3) Uani 1 1 d .
H15A H 0.4964 0.1784 0.3362 0.181 Uiso 1 1 calc R
H15B H 0.6281 0.3624 0.3492 0.181 Uiso 1 1 calc R
C16 C 0.326(2) 0.2757(13) 0.3969(4) 0.191(4) Uani 1 1 d .
H16A H 0.2883 0.3797 0.4048 0.229 Uiso 1 1 calc R
H16B H 0.1550 0.1958 0.3916 0.229 Uiso 1 1 calc R
C17 C 0.491(3) 0.2347(18) 0.4460(5) 0.240(6) Uani 1 1 d .
H17A H 0.5387 0.1341 0.4375 0.288 Uiso 1 1 calc R
H17B H 0.6564 0.3186 0.4533 0.288 Uiso 1 1 calc R
C18 C 0.344(3) 0.219(2) 0.4966(6) 0.320(8) Uani 1 1 d .
H18A H 0.4578 0.1951 0.5273 0.480 Uiso 1 1 calc R
H18B H 0.1847 0.1325 0.4901 0.480 Uiso 1 1 calc R
H18C H 0.2961 0.3179 0.5050 0.480 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'
O O 0.0106 0.0060 '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'
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 C10 O3 122.0(5) 1_455 .
O4 C10 C11 119.3(6) 1_455 .
O3 C10 C11 118.7(5) . .
C18 C17 C16 111.8(12) . .
C17 C16 C15 113.8(10) . .
O1 Cu1 O2 169.94(15) . .
O1 Cu1 O4 89.71(16) . .
O2 Cu1 O4 88.50(16) . .
O1 Cu1 O3 88.79(16) . 2_665
O2 Cu1 O3 91.18(15) . 2_665
O4 Cu1 O3 169.58(15) . 2_665
O1 Cu1 O3 93.10(15) . .
O2 Cu1 O3 96.81(14) . .
O4 Cu1 O3 110.10(17) . .
O3 Cu1 O3 80.3(2) 2_665 .
O1 Cu1 Cu1 83.49(13) . 2_765
O2 Cu1 Cu1 86.55(12) . 2_765
O4 Cu1 Cu1 87.40(12) . 2_765
O3 Cu1 Cu1 82.18(12) 2_665 2_765
O3 Cu1 Cu1 162.20(12) . 2_765
C1 O1 Cu1 124.5(4) . .
C10 O3 Cu1 125.9(4) . 2_665
C10 O3 Cu1 134.2(4) . .
Cu1 O3 Cu1 99.7(2) 2_665 .
C1 O2 Cu1 121.8(4) 2_765 .
C10 O4 Cu1 122.4(4) 1_655 .
C10 C11 C12 116.3(5) . .
C1 C2 C3 109.8(4) . .
O2 C1 O1 123.4(6) 2_765 .
O2 C1 C2 120.8(6) 2_765 .
O1 C1 C2 115.7(6) . .
C11 C12 C13 113.0(5) . .
C14 C13 C12 114.4(6) . .
C4 C3 C2 113.5(5) . .
C13 C14 C15 115.0(7) . .
C16 C15 C14 114.5(8) . .
C5 C6 C7 116.6(7) . .
C3 C4 C5 114.7(6) . .
C7 C8 C9 115.1(10) . .
C6 C5 C4 115.8(7) . .
C8 C7 C6 115.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 O4 1.267(7) 1_455
C10 O3 1.272(7) .
C10 C11 1.467(7) .
C17 C18 1.492(17) .
C17 C16 1.501(13) .
C16 C15 1.505(12) .
Cu1 O1 1.928(4) .
Cu1 O2 1.934(4) .
Cu1 O4 1.960(4) .
Cu1 O3 2.008(4) 2_665
Cu1 O3 2.211(4) .
Cu1 Cu1 2.5828(14) 2_765
O1 C1 1.297(7) .
O3 Cu1 2.008(4) 2_665
O2 C1 1.256(7) 2_765
O4 C10 1.267(7) 1_655
C11 C12 1.498(8) .
C2 C1 1.496(7) .
C2 C3 1.534(7) .
C1 O2 1.256(7) 2_765
C12 C13 1.520(8) .
C13 C14 1.500(9) .
C3 C4 1.496(9) .
C14 C15 1.510(9) .
C6 C5 1.485(10) .
C6 C7 1.508(10) .
C4 C5 1.518(9) .
C8 C7 1.472(12) .
C8 C9 1.506(13) .
