Cd(II)-coordination polymers based on tetracarboxylic acid and diverse bis(imidazole) ligands: Synthesis, structural diversity and photoluminescence properties
Arıcı, Mürsel; Yeşilel, Okan Zafer; Taş, Murat; Journal of Solid State Chemistry 245 (2017) 146–151; doi:10.1016/j.jssc.2016.10.015

data_1560695
_publ_section_title
;
 Cd(II)-coordination polymers based on tetracarboxylic acid and diverse
 bis(imidazole) ligands: Synthesis, structural diversity and
 photoluminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              146
_journal_page_last               151
_journal_paper_doi               10.1016/j.jssc.2016.10.015
_journal_volume                  245
_journal_year                    2017
_chemical_formula_moiety         'C19 H19 Cd N5 O5, H2 O'
_chemical_formula_sum            'C19 H21 Cd N5 O6'
_chemical_formula_weight         527.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.6660(10)
_cell_angle_beta                 104.3100(10)
_cell_angle_gamma                102.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.08460(10)
_cell_length_b                   10.38080(10)
_cell_length_c                   12.9109(2)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      2.42
_cell_volume                     1111.71(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30588
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.259
_refine_diff_density_min         -4.961
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                6108
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           ma1656
_cod_original_cell_volume        1111.71(2)
_cod_database_code               1560695