Tuning structures and emissive properties in a series of Zn(ii) and Cd(ii) coordination polymers containing dicarboxylic acids and nicotinamide pillars
Chisca, Diana; Croitor, Lilia; Petuhov, Oleg; Kulikova, Olga V.; Volodina, Galina F.; Coropceanu, Eduard B.; Masunov, Artëm E.; Fonari, Marina S.; CrystEngComm 20 (2018) 432–; doi:10.1039/C7CE01988B

data_7229871
_publ_section_title
;
 Tuning structures and emissive properties in a series of Zn(ii) and
 Cd(ii) coordination polymers containing dicarboxylic acids and
 nicotinamide pillars
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              432
_journal_paper_doi               10.1039/C7CE01988B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C12 H17 Cd N3 O7'
_chemical_formula_sum            'C12 H17 Cd N3 O7'
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_symmetry_space_group_name_Hall  '-P 2yn'
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;
2017-10-06 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       needle
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_refine_diff_density_max         0.454
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3021
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0447
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_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^)+(0.0219P)^2^+0.6135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2526
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp6CL_3179
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_original_cell_volume        1627.38(10)
_cod_database_code               7229871
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35450