Polymeric Luminescent Zn(II) and Cd(II) Dicarboxylates Decorated by Oxime Ligands: Tuning the Dimensionality and Adsorption Capacity
Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Zelentsov, Vyacheslav I.; Datsko, Tatiana Ya.; Fonari, Marina S.; Crystal Growth & Design 14 (2014) 3935–; doi:10.1021/cg5005402

data_4511678
_publ_section_title
;
 Polymeric Luminescent Zn(II) and Cd(II) Dicarboxylates Decorated by Oxime
 Ligands: Tuning the Dimensionality and Adsorption Capacity
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3935
_journal_paper_doi               10.1021/cg5005402
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C6 H7 N2 O, 0.5(C4 H4 O4)'
_chemical_formula_sum            'C8 H9 N2 O3'
_chemical_formula_weight         181.17
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.867(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.078(3)
_cell_length_b                   4.7782(4)
_cell_length_c                   18.462(2)
_cell_measurement_reflns_used    554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0968
_cell_measurement_theta_min      3.3569
_cell_volume                     1687.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction
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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)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.5892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                1154
_reflns_number_total             1643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5005402_si_002.cif
_cod_data_source_block           comp6a
_cod_depositor_comments
'Adding full bibliography for 4511672--4511682.cif.'
_cod_original_cell_volume        1687.1(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4511678