#------------------------------------------------------------------------------
#$Date: 2021-08-26 11:09:24 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564414.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_1564414
loop_
_publ_author_name
'Puchoňová, Miroslava'
'Maroszová, Jaroslava'
'Vasková, Zuzana'
'Mazúr, Milan'
'Valigura, Dušan'
'Koman, Marian'
'Moncol, Jan'
_publ_section_title
;
 One dimensional carboxylatocopper(II) coordination polymers with
 4-pyridylmethanol
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119763
_journal_paper_doi               10.1016/j.ica.2020.119763
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C28 H28 Cu N2 O8'
_chemical_formula_sum            'C28 H28 Cu N2 O8'
_chemical_formula_weight         584.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                76.796(4)
_cell_angle_beta                 73.661(4)
_cell_angle_gamma                84.919(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4810(3)
_cell_length_b                   7.4852(4)
_cell_length_c                   11.6057(5)
_cell_measurement_reflns_used    58020
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.44
_cell_measurement_theta_min      4.06
_cell_volume                     606.94(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            31735
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.421
_diffrn_reflns_theta_min         4.063
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1972
_reflns_number_total             2292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_database_code               1564414
_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.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 1.000000 0.500000 0.000000 0.01647(14) Uani 1 2 d S T P . .
O1 O 0.90572(17) 0.31281(17) 0.15120(12) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.95095(19) 0.43528(17) 0.30012(12) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.06062(17) 0.72030(17) 0.11027(12) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.048162 0.655697 0.181359 0.031 Uiso 1 1 calc GR . . . .
O4 O 0.8292(2) 0.26626(18) 0.52776(13) 0.0271(3) Uani 1 1 d . . . . .
H4 H 0.881847 0.350810 0.470114 0.041 Uiso 1 1 calc GR . . . .
N1 N 0.7435(2) 0.62406(19) 0.02316(14) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.9005(2) 0.3070(2) 0.26258(17) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.8281(2) 0.1375(2) 0.35414(17) 0.0183(4) Uani 1 1 d . . . . .
C3 C 0.7975(2) 0.1260(2) 0.48109(17) 0.0193(4) Uani 1 1 d . . . . .
C4 C 0.7273(3) -0.0332(3) 0.56487(17) 0.0205(4) Uani 1 1 d . . . . .
H4A H 0.705912 -0.039639 0.650356 0.025 Uiso 1 1 calc R . . . .
C5 C 0.6885(2) -0.1823(2) 0.52504(17) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.7199(3) -0.1718(3) 0.39894(17) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.694042 -0.273914 0.370949 0.025 Uiso 1 1 calc R . . . .
C7 C 0.7880(2) -0.0142(2) 0.31512(17) 0.0192(4) Uani 1 1 d . . . . .
H7 H 0.807901 -0.008620 0.229845 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6160(3) -0.3544(3) 0.61623(18) 0.0231(4) Uani 1 1 d . . . . .
H8A H 0.548245 -0.423206 0.580233 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.531724 -0.322244 0.690521 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.720558 -0.430039 0.637507 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.6511(2) 0.6560(2) 0.13377(16) 0.0178(4) Uani 1 1 d . . . . .
H9 H 0.709582 0.621683 0.198691 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4738(2) 0.7369(2) 0.15818(17) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.413231 0.758142 0.237767 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3869(2) 0.7862(2) 0.06377(17) 0.0175(4) Uani 1 1 d . . . . .
C12 C 0.4847(2) 0.7553(2) -0.05168(17) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.429905 0.789379 -0.118400 0.021 Uiso 1 1 calc R . . . .
C13 C 0.6612(2) 0.6751(2) -0.06919(16) 0.0171(4) Uani 1 1 d . . . . .
H13 H 0.726298 0.655454 -0.148473 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1887(2) 0.8616(2) 0.08905(18) 0.0208(4) Uani 1 1 d . . . . .
H14A H 0.160369 0.917404 0.161960 0.025 Uiso 1 1 calc R . . . .
H14B H 0.174844 0.958729 0.017977 0.025 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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
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
O1 Cu1 O1 180.0 2_765 .
O1 Cu1 O3 86.17(5) . 2_665
O1 Cu1 O3 93.83(5) . 1_655
O1 Cu1 O3 93.83(5) 2_765 2_665
O1 Cu1 O3 86.17(5) 2_765 1_655
O1 Cu1 N1 89.85(5) 2_765 .
O1 Cu1 N1 90.15(5) . .
O1 Cu1 N1 90.15(5) 2_765 2_765
O1 Cu1 N1 89.85(5) . 2_765
O3 Cu1 O3 180.00(4) 1_655 2_665
N1 Cu1 O3 95.52(5) 2_765 1_655
N1 Cu1 O3 95.52(5) . 2_665
N1 Cu1 O3 84.48(5) 2_765 2_665
N1 Cu1 O3 84.48(5) . 1_655
N1 Cu1 N1 180.0 . 2_765
C1 O1 Cu1 131.29(12) . .
C14 O3 H3 109.5 . .
C3 O4 H4 109.5 . .
C9 N1 Cu1 119.46(11) . .
C9 N1 C13 118.28(15) . .
C13 N1 Cu1 122.26(12) . .
O1 C1 C2 117.10(16) . .
O2 C1 O1 124.52(16) . .
O2 C1 C2 118.38(16) . .
C3 C2 C1 121.23(16) . .
C7 C2 C1 120.15(17) . .
C7 C2 C3 118.63(16) . .
O4 C3 C2 122.96(16) . .
O4 C3 C4 116.95(17) . .
C4 C3 C2 120.07(17) . .
C3 C4 H4A 119.6 . .
C5 C4 C3 120.71(18) . .
C5 C4 H4A 119.6 . .
C4 C5 C6 119.36(17) . .
C4 C5 C8 120.17(17) . .
C6 C5 C8 120.47(17) . .
C5 C6 H6 119.8 . .
C7 C6 C5 120.47(17) . .
C7 C6 H6 119.8 . .
C2 C7 H7 119.6 . .
C6 C7 C2 120.77(17) . .
C6 C7 H7 119.6 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9 118.4 . .
N1 C9 C10 123.21(16) . .
C10 C9 H9 118.4 . .
C9 C10 H10 120.7 . .
C9 C10 C11 118.66(17) . .
C11 C10 H10 120.7 . .
C10 C11 C12 117.95(16) . .
C10 C11 C14 120.19(17) . .
C12 C11 C14 121.79(16) . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.10(16) . .
C13 C12 H12 120.0 . .
N1 C13 C12 121.78(16) . .
N1 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
O3 C14 C11 110.86(14) . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9736(12) 2_765
Cu1 O1 1.9737(12) .
Cu1 O3 2.4466(12) 1_655
Cu1 O3 2.4466(12) 2_665
Cu1 N1 2.0310(14) 2_765
Cu1 N1 2.0310(14) .
O1 C1 1.273(2) .
O2 C1 1.266(2) .
O3 H3 0.8400 .
O3 C14 1.423(2) .
O4 H4 0.8400 .
O4 C3 1.352(2) .
N1 C9 1.340(2) .
N1 C13 1.348(2) .
C1 C2 1.488(3) .
C2 C3 1.410(3) .
C2 C7 1.399(3) .
C3 C4 1.391(3) .
C4 H4A 0.9500 .
C4 C5 1.382(3) .
C5 C6 1.400(3) .
C5 C8 1.501(3) .
C6 H6 0.9500 .
C6 C7 1.378(3) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.389(2) .
C10 H10 0.9500 .
C10 C11 1.390(3) .
C11 C12 1.395(3) .
C11 C14 1.512(2) .
C12 H12 0.9500 .
C12 C13 1.382(2) .
C13 H13 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
