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#$Date: 2021-08-26 11:13:45 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564417.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_1564417
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         'C26 H22 Cu N4 O10'
_chemical_formula_sum            'C26 H22 Cu N4 O10'
_chemical_formula_weight         614.01
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                80.910(5)
_cell_angle_beta                 75.420(4)
_cell_angle_gamma                82.980(4)
_cell_formula_units_Z            1
_cell_length_a                   7.0351(4)
_cell_length_b                   7.5386(4)
_cell_length_c                   12.1405(7)
_cell_measurement_reflns_used    17817
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.97
_cell_measurement_theta_min      3.80
_cell_volume                     613.01(6)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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    'ShelXT (Sheldrick, 2015)'
_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 0.970
_diffrn_measured_fraction_theta_max 0.947
_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  0.0208
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9992
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.514
_diffrn_reflns_theta_min         3.796
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek,
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       needle
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.9249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2085
_reflns_number_total             2264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            7.cif
_cod_data_source_block           7
_cod_original_cell_volume        613.02(6)
_cod_database_code               1564417
_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   0.834
_shelx_estimated_absorpt_t_min   0.484
_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 O(H) groups
2.a Riding coordinates:
 O3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
;
_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 0.0146(2) Uani 1 2 d S T P . .
O1 O 0.7949(4) 0.4451(4) 0.1448(2) 0.0182(6) Uani 1 1 d . . . . .
O2 O 0.9286(5) 0.5186(4) 0.2801(3) 0.0229(7) Uani 1 1 d . . . . .
O3 O 0.7729(4) 1.4294(4) -0.0990(3) 0.0189(6) Uani 1 1 d . . . . .
H3 H 0.855966 1.418781 -0.161382 0.028 Uiso 1 1 d R . . . .
O4 O 0.0158(5) 0.1385(6) 0.5788(3) 0.0373(9) Uani 1 1 d . . . . .
O5 O 0.2230(5) 0.0567(4) 0.6866(3) 0.0267(7) Uani 1 1 d . . . . .
N1 N 0.8760(5) 0.7559(5) -0.0212(3) 0.0164(7) Uani 1 1 d . . . . .
N2 N 0.1803(6) 0.1326(5) 0.5973(3) 0.0229(8) Uani 1 1 d . . . . .
C1 C 0.8003(6) 0.4529(6) 0.2477(4) 0.0183(9) Uani 1 1 d . . . . .
C2 C 0.6332(6) 0.3705(6) 0.3395(4) 0.0192(9) Uani 1 1 d . . . . .
C3 C 0.4572(7) 0.3461(6) 0.3142(4) 0.0208(9) Uani 1 1 d . . . . .
H3A H 0.440869 0.379883 0.238188 0.025 Uiso 1 1 calc R . . . .
C4 C 0.3044(7) 0.2724(6) 0.3993(4) 0.0228(10) Uani 1 1 d . . . . .
H4 H 0.181646 0.260029 0.383301 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3365(6) 0.2177(6) 0.5080(4) 0.0192(9) Uani 1 1 d . . . . .
C6 C 0.5135(7) 0.2372(6) 0.5346(4) 0.0209(9) Uani 1 1 d . . . . .
H6 H 0.533012 0.196437 0.609444 0.025 Uiso 1 1 calc R . . . .
C7 C 0.6600(6) 0.3173(6) 0.4498(4) 0.0195(9) Uani 1 1 d . . . . .
H7 H 0.779927 0.336095 0.467006 0.023 Uiso 1 1 calc R . . . .
C9 C 0.8167(6) 0.8545(6) 0.0657(4) 0.0168(9) Uani 1 1 d . . . . .
H9 H 0.831526 0.800212 0.139515 0.020 Uiso 1 1 calc R . . . .
C10 C 0.7352(6) 1.0306(6) 0.0543(4) 0.0171(9) Uani 1 1 d . . . . .
H10 H 0.696709 1.095264 0.118621 0.020 Uiso 1 1 calc R . . . .
C11 C 0.7104(6) 1.1117(6) -0.0529(4) 0.0172(9) Uani 1 1 d . . . . .
C12 C 0.7700(6) 1.0093(6) -0.1432(4) 0.0192(9) Uani 1 1 d . . . . .
H12 H 0.755426 1.059861 -0.217707 0.023 Uiso 1 1 calc R . . . .
C13 C 0.8498(6) 0.8353(6) -0.1245(4) 0.0191(9) Uani 1 1 d . . . . .
H13 H 0.888468 0.767432 -0.187273 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6259(6) 1.3051(6) -0.0714(4) 0.0209(9) Uani 1 1 d . . . . .
H14A H 0.556903 1.319816 -0.134378 0.025 Uiso 1 1 calc R . . . .
H14B H 0.527618 1.333161 -0.000804 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 180.00(14) 2_765 .
O1 Cu1 O3 92.97(11) . 2_775
O1 Cu1 O3 87.03(11) 2_765 2_775
O1 Cu1 O3 87.03(11) . 1_545
O1 Cu1 O3 92.97(11) 2_765 1_545
O1 Cu1 N1 89.60(13) 2_765 .
O1 Cu1 N1 90.40(13) . .
O1 Cu1 N1 89.60(13) . 2_765
O1 Cu1 N1 90.40(13) 2_765 2_765
O3 Cu1 O3 180.00(16) 1_545 2_775
N1 Cu1 O3 94.52(12) 2_765 1_545
N1 Cu1 O3 94.52(12) . 2_775
N1 Cu1 O3 85.48(12) . 1_545
N1 Cu1 O3 85.48(12) 2_765 2_775
N1 Cu1 N1 180.0 . 2_765
C1 O1 Cu1 129.2(3) . .
C14 O3 Cu1 133.4(3) . 1_565
C9 N1 Cu1 122.0(3) . .
C9 N1 C13 116.8(4) . .
C13 N1 Cu1 121.2(3) . .
O4 N2 O5 123.7(4) . .
O4 N2 C5 118.6(4) . .
O5 N2 C5 117.7(4) . .
O1 C1 C2 115.4(4) . .
O2 C1 O1 126.8(4) . .
O2 C1 C2 117.7(4) . .
C3 C2 C1 121.1(4) . .
C3 C2 C7 120.1(4) . .
C7 C2 C1 118.8(4) . .
C2 C3 C4 120.6(4) . .
C5 C4 C3 118.1(4) . .
C4 C5 N2 118.8(4) . .
C4 C5 C6 122.3(4) . .
C6 C5 N2 118.9(4) . .
C7 C6 C5 118.5(4) . .
C6 C7 C2 120.4(4) . .
N1 C9 C10 123.8(4) . .
C9 C10 C11 118.9(4) . .
C10 C11 C14 121.4(4) . .
C12 C11 C10 117.5(4) . .
C12 C11 C14 121.0(4) . .
C13 C12 C11 119.8(4) . .
N1 C13 C12 123.2(4) . .
O3 C14 C11 112.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.996(3) 2_765
Cu1 O1 1.996(3) .
Cu1 O3 2.379(3) 2_775
Cu1 O3 2.379(3) 1_545
Cu1 N1 2.023(3) .
Cu1 N1 2.023(3) 2_765
O1 C1 1.270(5) .
O2 C1 1.250(5) .
O3 C14 1.422(5) .
O4 N2 1.228(5) .
O5 N2 1.232(5) .
N1 C9 1.338(5) .
N1 C13 1.348(5) .
N2 C5 1.466(5) .
C1 C2 1.520(6) .
C2 C3 1.388(6) .
C2 C7 1.388(6) .
C3 C4 1.391(6) .
C4 C5 1.385(6) .
C5 C6 1.392(6) .
C6 C7 1.382(6) .
C9 C10 1.380(6) .
C10 C11 1.391(6) .
C11 C12 1.389(6) .
C11 C14 1.511(6) .
C12 C13 1.370(6) .
