#------------------------------------------------------------------------------
#$Date: 2021-12-15 11:32:54 +0200 (Wed, 15 Dec 2021) $
#$Revision: 271442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565772.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_1565772
loop_
_publ_author_name
'LaDuca, Andrew R.'
'LaDuca, Robert L.'
_publ_section_title
;
 Diverse 2D and 3D topologies in cobalt cyclohexyldicarboxylate
 coordination polymers with bis(4-pyridylmethyl)piperazine coligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119122
_journal_paper_doi               10.1016/j.ica.2019.119122
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C32 H40 Co2 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C32 H44 Co2 N4 O10'
_chemical_formula_weight         762.57
_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                95.4960(10)
_cell_angle_beta                 105.0130(10)
_cell_angle_gamma                106.2580(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5566(6)
_cell_length_b                   8.9324(6)
_cell_length_c                   11.9675(9)
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.42
_cell_volume                     834.05(10)
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         1.792
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0579 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.8951. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0407
_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)+(0.0598P)²+0.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2740
_reflns_number_total             3058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119122.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565772
_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   0.885
_shelx_estimated_absorpt_t_min   0.700
_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,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
2.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B)
2.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
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
Co1 Co 0.54881(4) 0.98514(4) 0.61695(3) 0.01881(14) Uani 1 1 d . . . . .
O1 O 0.5939(2) 0.7898(2) 0.55322(17) 0.0229(4) Uani 1 1 d . . . . .
O2 O 0.5206(2) 0.8173(2) 0.36446(17) 0.0238(4) Uani 1 1 d . . . . .
O3 O 1.2002(2) 0.8877(2) 0.33459(18) 0.0277(5) Uani 1 1 d . . . . .
O4 O 1.2829(2) 0.8696(2) 0.52339(19) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.4996(3) 0.9114(3) 0.76676(19) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.1551(3) 0.6294(3) 1.01525(19) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.5804(3) 0.7504(3) 0.4463(2) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.6357(3) 0.6081(3) 0.4122(2) 0.0212(6) Uani 1 1 d . . . . .
H2 H 0.5348 0.5109 0.3966 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7804(3) 0.5882(3) 0.5108(3) 0.0231(6) Uani 1 1 d . . . . .
H3A H 0.7511 0.5947 0.5855 0.028 Uiso 1 1 calc R . . . .
H3B H 0.7912 0.4818 0.4920 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9517(3) 0.7146(3) 0.5270(2) 0.0222(6) Uani 1 1 d . . . . .
H4A H 0.9464 0.8196 0.5571 0.027 Uiso 1 1 calc R . . . .
H4B H 1.0425 0.6914 0.5862 0.027 Uiso 1 1 calc R . . . .
C5 C 0.9971(3) 0.7202(3) 0.4117(2) 0.0203(6) Uani 1 1 d . . . . .
H5 H 1.0009 0.6122 0.3847 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8538(3) 0.7477(3) 0.3170(2) 0.0211(6) Uani 1 1 d . . . . .
H6A H 0.8413 0.8517 0.3415 0.025 Uiso 1 1 calc R . . . .
H6B H 0.8831 0.7493 0.2423 0.025 Uiso 1 1 calc R . . . .
C7 C 0.6862(3) 0.6165(3) 0.2984(2) 0.0232(6) Uani 1 1 d . . . . .
H7A H 0.6976 0.5134 0.2699 0.028 Uiso 1 1 calc R . . . .
H7B H 0.5949 0.6359 0.2372 0.028 Uiso 1 1 calc R . . . .
C8 C 1.1715(3) 0.8354(3) 0.4247(3) 0.0223(6) Uani 1 1 d . . . . .
C9 C 0.5925(4) 0.8359(3) 0.8335(3) 0.0264(6) Uani 1 1 d . . . . .
H9 H 0.6950 0.8305 0.8188 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5448(4) 0.7654(4) 0.9229(3) 0.0285(6) Uani 1 1 d . . . . .
H10 H 0.6142 0.7130 0.9683 0.034 Uiso 1 1 calc R . . . .
C11 C 0.3963(4) 0.7713(3) 0.9463(2) 0.0231(6) Uani 1 1 d . . . . .
C12 C 0.3034(4) 0.8537(3) 0.8799(3) 0.0258(6) Uani 1 1 d . . . . .
H12 H 0.2027 0.8638 0.8948 0.031 Uiso 1 1 calc R . . . .
C13 C 0.3581(3) 0.9213(3) 0.7919(2) 0.0233(6) Uani 1 1 d . . . . .
H13 H 0.2927 0.9774 0.7472 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3399(4) 0.6891(3) 1.0403(2) 0.0271(6) Uani 1 1 d . . . . .
H14A H 0.3859 0.5994 1.0492 0.033 Uiso 1 1 calc R . . . .
H14B H 0.3892 0.7645 1.1161 0.033 Uiso 1 1 calc R . . . .
C15 C 0.0773(4) 0.5058(4) 0.9095(2) 0.0290(7) Uani 1 1 d . . . . .
H15A H 0.1277 0.4190 0.9200 0.035 Uiso 1 1 calc R . . . .
H15B H 0.1025 0.5506 0.8412 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1133(4) 0.5601(4) 1.1148(2) 0.0285(6) Uani 1 1 d . . . . .
H16A H 0.1625 0.6424 1.1869 0.034 Uiso 1 1 calc R . . . .
H16B H 0.1644 0.4742 1.1282 0.034 Uiso 1 1 calc R . . . .
O1W O -0.0066(8) 0.8727(6) 1.0609(6) 0.168(3) Uani 1 1 d . . . . .
H1WA H 0.0368 0.9613 1.0392 0.253 Uiso 1 1 d R . . . .
H1WB H 0.0574 0.8156 1.0504 0.253 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 Co1 O2 164.89(8) . 2_676
O1 Co1 O3 91.73(8) . 2_776
O1 Co1 O4 87.65(8) . 1_455
O1 Co1 N1 97.26(8) . .
O2 Co1 O3 92.41(8) 2_676 2_776
O2 Co1 O4 84.69(8) 2_676 1_455
O2 Co1 N1 95.51(8) 2_676 .
O3 Co1 O4 165.33(8) 2_776 1_455
O3 Co1 N1 106.28(9) 2_776 .
N1 Co1 O4 88.32(8) . 1_455
C1 O1 Co1 123.31(17) . .
C1 O2 Co1 126.51(17) . 2_676
C8 O3 Co1 106.44(17) . 2_776
C8 O4 Co1 144.85(19) . 1_655
C9 N1 Co1 122.45(18) . .
C9 N1 C13 117.4(2) . .
C13 N1 Co1 119.66(18) . .
C14 N2 C15 111.0(2) . .
C14 N2 C16 109.4(2) . .
C15 N2 C16 108.1(2) . .
O1 C1 O2 124.9(2) . .
O1 C1 C2 117.7(2) . .
O2 C1 C2 117.4(2) . .
C1 C2 H2 107.3 . .
C1 C2 C3 112.9(2) . .
C1 C2 C7 111.5(2) . .
C3 C2 H2 107.3 . .
C7 C2 H2 107.3 . .
C7 C2 C3 110.2(2) . .
C2 C3 H3A 109.2 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C4 C3 C2 112.2(2) . .
C4 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
C3 C4 H4A 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C5 C4 C3 111.7(2) . .
C5 C4 H4A 109.3 . .
C5 C4 H4B 109.3 . .
C4 C5 H5 106.5 . .
C4 C5 C6 110.1(2) . .
C6 C5 H5 106.5 . .
C8 C5 C4 113.8(2) . .
C8 C5 H5 106.5 . .
C8 C5 C6 113.0(2) . .
C5 C6 H6A 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C7 C6 C5 110.2(2) . .
C7 C6 H6A 109.6 . .
C7 C6 H6B 109.6 . .
C2 C7 H7A 109.3 . .
C2 C7 H7B 109.3 . .
C6 C7 C2 111.7(2) . .
C6 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
O3 C8 C5 118.5(2) . .
O4 C8 O3 123.1(3) . .
O4 C8 C5 118.3(2) . .
N1 C9 H9 118.8 . .
N1 C9 C10 122.5(3) . .
C10 C9 H9 118.8 . .
C9 C10 H10 120.0 . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C10 C11 C12 117.4(2) . .
C10 C11 C14 120.3(3) . .
C12 C11 C14 122.3(3) . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.7(3) . .
C13 C12 H12 120.2 . .
N1 C13 C12 123.0(3) . .
N1 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
N2 C14 C11 113.5(2) . .
N2 C14 H14A 108.9 . .
N2 C14 H14B 108.9 . .
C11 C14 H14A 108.9 . .
C11 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
N2 C15 H15A 109.4 . .
N2 C15 H15B 109.4 . .
N2 C15 C16 111.3(2) . 2_567
H15A C15 H15B 108.0 . .
C16 C15 H15A 109.4 2_567 .
C16 C15 H15B 109.4 2_567 .
N2 C16 C15 110.7(2) . 2_567
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
C15 C16 H16A 109.5 2_567 .
C15 C16 H16B 109.5 2_567 .
H16A C16 H16B 108.1 . .
H1WA O1W H1WB 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0118(18) .
Co1 O2 2.0236(18) 2_676
Co1 O3 2.025(2) 2_776
Co1 O4 2.1537(19) 1_455
Co1 N1 2.071(2) .
O1 C1 1.261(3) .
O2 Co1 2.0237(18) 2_676
O2 C1 1.266(3) .
O3 Co1 2.0253(19) 2_776
O3 C8 1.270(3) .
O4 Co1 2.1537(19) 1_655
O4 C8 1.257(4) .
N1 C9 1.342(3) .
N1 C13 1.345(3) .
N2 C14 1.458(4) .
N2 C15 1.466(4) .
N2 C16 1.472(3) .
C1 C2 1.531(3) .
C2 H2 1.0000 .
C2 C3 1.538(4) .
C2 C7 1.534(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.531(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.529(4) .
C5 H5 1.0000 .
C5 C6 1.533(4) .
C5 C8 1.517(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.524(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.386(4) .
C10 H10 0.9500 .
C10 C11 1.384(4) .
C11 C12 1.384(4) .
C11 C14 1.510(4) .
C12 H12 0.9500 .
C12 C13 1.383(4) .
C13 H13 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.509(4) 2_567
C16 C15 1.509(4) 2_567
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O1W H1WA 0.8699 .
O1W H1WB 0.8701 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 O4 0.95 2.73 3.071(3) 102.0 1_455
O1W H1WA O1W 0.87 2.02 2.809(8) 149.6 2_577
O1W H1WB N2 0.87 2.11 2.964(5) 165.5 .
