#------------------------------------------------------------------------------
#$Date: 2021-08-26 11:12:23 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564416.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_1564416
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                86.543(5)
_cell_angle_beta                 87.753(5)
_cell_angle_gamma                65.686(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5681(5)
_cell_length_b                   9.1950(6)
_cell_length_c                   9.8055(6)
_cell_measurement_reflns_used    13986
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      4.52
_cell_volume                     620.62(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_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  0.0140
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7261
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.640
_diffrn_reflns_theta_min         4.518
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.231
_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    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0067(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0258
_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)+(0.0285P)²+0.5402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2273
_reflns_number_total             2340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           6
_cod_database_code               1564416
_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   0.913
_shelx_estimated_absorpt_t_min   0.562
_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), C5(H5), 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 0.000000 0.500000 1.000000 0.00952(11) Uani 1 2 d S T P . .
O1 O -0.08093(15) 0.60490(12) 0.81618(11) 0.0128(2) Uani 1 1 d . . . . .
O2 O -0.06746(17) 0.84330(13) 0.83059(11) 0.0169(2) Uani 1 1 d . . . . .
O3 O 0.99458(15) 0.26515(12) 0.91114(11) 0.0133(2) Uani 1 1 d . . . . .
H3 H 1.000555 0.212832 0.985365 0.020 Uiso 1 1 d R . . . .
O4 O -0.27617(19) 1.22658(14) 0.44064(13) 0.0249(3) Uani 1 1 d . . . . .
O5 O -0.37491(19) 1.16561(16) 0.25709(13) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.28197(18) 0.41383(15) 0.93814(12) 0.0106(3) Uani 1 1 d . . . . .
N2 N -0.30930(19) 1.13317(17) 0.37305(14) 0.0182(3) Uani 1 1 d . . . . .
C1 C -0.1000(2) 0.74252(18) 0.76878(15) 0.0123(3) Uani 1 1 d . . . . .
C2 C -0.1701(2) 0.78450(18) 0.62372(15) 0.0123(3) Uani 1 1 d . . . . .
C3 C -0.2038(2) 0.93560(18) 0.56604(16) 0.0131(3) Uani 1 1 d . . . . .
H3A H -0.181338 1.011338 0.616344 0.016 Uiso 1 1 calc R . . . .
C4 C -0.2707(2) 0.97262(18) 0.43372(16) 0.0143(3) Uani 1 1 d . . . . .
C5 C -0.3048(2) 0.8665(2) 0.35616(16) 0.0172(3) Uani 1 1 d . . . . .
H5 H -0.350970 0.895817 0.265535 0.021 Uiso 1 1 calc R . . . .
C6 C -0.2695(2) 0.7159(2) 0.41429(17) 0.0190(3) Uani 1 1 d . . . . .
H6 H -0.290947 0.640295 0.363075 0.023 Uiso 1 1 calc R . . . .
C7 C -0.2030(2) 0.67544(19) 0.54728(16) 0.0153(3) Uani 1 1 d . . . . .
H7 H -0.179720 0.572273 0.586505 0.018 Uiso 1 1 calc R . . . .
C9 C 0.4038(2) 0.26210(18) 0.96996(15) 0.0127(3) Uani 1 1 d . . . . .
H9 H 0.355265 0.195799 1.022334 0.015 Uiso 1 1 calc R . . . .
C10 C 0.5972(2) 0.19819(18) 0.92971(16) 0.0130(3) Uani 1 1 d . . . . .
H10 H 0.678495 0.090080 0.953969 0.016 Uiso 1 1 calc R . . . .
C11 C 0.6717(2) 0.29328(18) 0.85354(15) 0.0117(3) Uani 1 1 d . . . . .
C12 C 0.5452(2) 0.45030(18) 0.82037(15) 0.0124(3) Uani 1 1 d . . . . .
H12 H 0.590179 0.519012 0.768040 0.015 Uiso 1 1 calc R . . . .
C13 C 0.3538(2) 0.50576(18) 0.86397(15) 0.0117(3) Uani 1 1 d . . . . .
H13 H 0.269407 0.613315 0.840618 0.014 Uiso 1 1 calc R . . . .
C14 C 0.8839(2) 0.23020(18) 0.81349(15) 0.0135(3) Uani 1 1 d . . . . .
H14A H 0.935368 0.113074 0.805469 0.016 Uiso 1 1 calc R . . . .
H14B H 0.897982 0.278538 0.723006 0.016 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_567
O1 Cu1 O3 87.00(4) 2_567 2_667
O1 Cu1 O3 93.00(4) . 2_667
O1 Cu1 O3 93.00(4) 2_567 1_455
O1 Cu1 O3 87.00(4) . 1_455
O1 Cu1 N1 89.77(5) . 2_567
O1 Cu1 N1 90.23(5) 2_567 2_567
O1 Cu1 N1 89.77(5) 2_567 .
O1 Cu1 N1 90.23(5) . .
O3 Cu1 O3 180.0 1_455 2_667
N1 Cu1 O3 86.26(4) . 1_455
N1 Cu1 O3 86.26(4) 2_567 2_667
N1 Cu1 O3 93.74(4) 2_567 1_455
N1 Cu1 O3 93.74(4) . 2_667
N1 Cu1 N1 180.0 2_567 .
C1 O1 Cu1 130.03(10) . .
C14 O3 Cu1 136.58(9) . 1_655
C9 N1 Cu1 120.87(10) . .
C9 N1 C13 117.62(13) . .
C13 N1 Cu1 121.51(10) . .
O4 N2 O5 123.84(14) . .
O4 N2 C4 118.63(13) . .
O5 N2 C4 117.52(14) . .
O1 C1 C2 115.42(13) . .
O2 C1 O1 126.35(14) . .
O2 C1 C2 118.23(13) . .
C3 C2 C1 119.21(14) . .
C3 C2 C7 119.60(14) . .
C7 C2 C1 121.19(14) . .
C4 C3 C2 118.34(14) . .
C3 C4 N2 118.50(14) . .
C5 C4 N2 118.46(14) . .
C5 C4 C3 123.04(15) . .
C4 C5 C6 118.17(15) . .
C5 C6 C7 120.10(15) . .
C6 C7 C2 120.74(15) . .
N1 C9 C10 122.83(14) . .
C9 C10 C11 119.58(14) . .
C10 C11 C12 117.54(14) . .
C10 C11 C14 121.09(14) . .
C12 C11 C14 121.32(14) . .
C13 C12 C11 119.65(14) . .
N1 C13 C12 122.79(14) . .
O3 C14 C11 111.79(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9862(10) .
Cu1 O1 1.9862(10) 2_567
Cu1 O3 2.3930(10) 2_667
Cu1 O3 2.3930(10) 1_455
Cu1 N1 2.0282(12) 2_567
Cu1 N1 2.0282(12) .
O1 C1 1.2737(19) .
O2 C1 1.2465(19) .
O3 C14 1.4295(18) .
O4 N2 1.2243(19) .
O5 N2 1.2287(19) .
N1 C9 1.344(2) .
N1 C13 1.3463(19) .
N2 C4 1.474(2) .
C1 C2 1.509(2) .
C2 C3 1.393(2) .
C2 C7 1.393(2) .
C3 C4 1.383(2) .
C4 C5 1.381(2) .
C5 C6 1.388(2) .
C6 C7 1.390(2) .
C9 C10 1.385(2) .
C10 C11 1.391(2) .
C11 C12 1.392(2) .
C11 C14 1.510(2) .
C12 C13 1.382(2) .
