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_7229861
_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         'C18 H19 Cd N4 O8'
_chemical_formula_sum            'C18 H19 Cd N4 O8'
_chemical_formula_weight         531.77
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.751(3)
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_cell_formula_units_Z            4
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6695
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    1.085
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_exptl_absorpt_correction_T_min  0.97411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.085
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3697
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2765
_reflns_number_total             3697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp_1CL_2797
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_database_code               7229861
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              35136