Cadmium(ii) coordination polymers based on substituted malonic acid: synthesis, characterization and photoluminescence properties
Déniz, Mariadel; Pasán, Jorge; Rasines, Beatriz; Lorenzo-Luis, Pablo; Lahoz, Fernando; Vera-Gonzales, Corina; Julve, Miguel; Ruiz-Pérez, Catalina; Inorganic Chemistry Frontiers 4 (2017) 1384–; doi:10.1039/C7QI00212B

data_4349712
_publ_section_title
;
 Cadmium(ii) coordination polymers based on substituted malonic acid:
 synthesis, characterization and photoluminescence properties
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1384
_journal_paper_doi               10.1039/C7QI00212B
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C24 H37 Cd6 O30.5'
_chemical_formula_weight         1487.82
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.908(2)
_cell_length_b                   17.908(2)
_cell_length_c                   10.9400(9)
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.577
_cell_measurement_theta_min      3.942
_cell_volume                     3038.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Shledrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.577
_diffrn_reflns_theta_min         3.942
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction; Siemens Industrial Automation, Inc.: Madison, WI, 1996.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1711
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0206P)^2^+29.9732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1662
_reflns_number_total             1711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00212b2.cif
_cod_data_source_block           MemalCd
_cod_original_cell_volume        3038.3(8)
_cod_database_code               4349712
_shelxl_version_number           2013-4
_shelx_res_checksum              84367
_shelx_hkl_checksum              71205