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_1560697
_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_absolute_configuration unk
_chemical_formula_moiety         'C34 H28 Cd2 N6 O8, C3 H7 N O, H2 O'
_chemical_formula_sum            'C37 H37 Cd2 N7 O10'
_chemical_formula_weight         964.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0(3)
_cell_angle_beta                 90.0(4)
_cell_angle_gamma                90.0(2)
_cell_formula_units_Z            4
_cell_length_a                   10.342(4)
_cell_length_b                   15.079(4)
_cell_length_c                   25.117(6)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.39
_cell_volume                     3917(2)
_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      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.832
_refine_diff_density_min         -4.680
_refine_diff_density_rms         0.241
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         8903
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      3.275
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0872P)^2^+64.4253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                8281
_reflns_number_total             8903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3_revised.cif
_cod_data_source_block           ma1699
_cod_database_code               1560697