Tuning extreme anisotropic thermal expansion in 1D coordination polymers through metal selection and solid solutions.
van Wyk, Lisa M.; Loots, Leigh; Barbour, Leonard J.; Chemical communications (Cambridge, England) 57 (2021) 7693–7696; doi:10.1039/d1cc01717a

data_7128615
_publ_section_title
;
 Tuning extreme anisotropic thermal expansion in 1D coordination polymers
 through metal selection and solid solutions.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7693
_journal_page_last               7696
_journal_paper_doi               10.1039/d1cc01717a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 Cd0.17 N2 Ni0.83 O4'
_chemical_formula_sum            'C24 H16 Cd0.17 N2 Ni0.83 O4'
_chemical_formula_weight         464.22
_chemical_name_common            CdNiCP_HTphase
_chemical_properties_physical    Deliquescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.895(7)
_cell_angle_gamma                90
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_cell_length_b                   26.288(6)
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_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.46
_cell_volume                     3317.9(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
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_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_number            48308
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_description       Rod
_exptl_crystal_F_000             949.6
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5839
_refine_ls_number_restraints     1595
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0694
_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/[\s^2^(Fo^2^)+(0.0887P)^2^+5.3095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3943
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           CdNiCP_HTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_cell_volume        3317.9(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128615
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              15609
_shelx_hkl_checksum              57367
_shelx_fab_checksum              18247