Crystal engineering of coordination polymers using flexible tetracarboxylate linkers with embedded cyclohexyldiamine cores
Chahine, Ali Y.; Turner, David R.; Batten, Stuart R.; CrystEngComm 23 (2021) 569–590; doi:10.1039/D0CE01620A

data_7241809
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C39.5 H40.5 Co2.5 N2.5 O10.5, 0.25(C3 H7 N O)'
_chemical_formula_sum            'C40.25 H42.25 Co2.5 N2.75 O10.75'
_chemical_formula_weight         883.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.898(4)
_cell_length_b                   21.113(4)
_cell_length_c                   32.881(7)
_cell_measurement_reflns_used    14622
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      1.374
_cell_volume                     14451(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            92439
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.374
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.4348
_exptl_transmission_factor_min   0.2999
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.315
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8350
_reflns_number_total             14622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           6Co
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241796--7241816.cif.
;
_cod_original_formula_sum        'C40.25 H42.25 Co2.50 N2.75 O10.75'
_cod_database_code               7241809
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-C39
 1.45 with sigma of 0.02
 N4-C44
 1.4 with sigma of 0.02
 N4-C42
 1.43 with sigma of 0.02
 N3-C41A
 1.5 with sigma of 0.02
 O12-C42
 1.2 with sigma of 0.02
 O3_$1-H10B
 2.041 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.05
4. Others
 Fixed Sof: O11(0.5) N3(0.5) C39(0.5) H39(0.5) C40A(0.25) H40A(0.25)
 H40B(0.25) H40C(0.25) C41A(0.25) H41A(0.25) H41B(0.25) H41C(0.25) C40B(0.25)
 H40D(0.25) H40E(0.25) H40F(0.25) C41B(0.25) H41D(0.25) H41E(0.25) H41F(0.25)
 O12(0.25) C42(0.25) H42(0.25) N4(0.25) C43(0.25) H43A(0.25) H43B(0.25)
 H43C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25)
5.a Rotating group:
 O10(H10A,H10B)
5.b Ternary CH refined with riding coordinates:
 N2(H2), C1(H1), C4(H4)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,
 H15B), C23(H23A,H23B), C31(H31A,H31B)
5.d Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
5.e Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37),
  C39(H39), C42(H42)
5.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              58949
_shelx_fab_checksum              78021
_olex2_submission_special_instructions 'No special instructions were received'