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_7128614
_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 N2 Ni O4'
_chemical_formula_sum            'C24 H16 N2 Ni O4'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.87
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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      100(2)
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_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0725
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_diffrn_reflns_theta_min         1.583
_diffrn_source                   'microfocus sealed tube'
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       Rod
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_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.108
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5491
_refine_ls_number_restraints     1563
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0850
_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^)+(0.0495P)^2^+21.0059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4068
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           NiCP_LTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128614
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              58161
_shelx_hkl_checksum              83066
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