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_4349714
_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            'C5 H8 Cd O5'
_chemical_formula_weight         260.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 104.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.520(2)
_cell_length_b                   9.2650(19)
_cell_length_c                   7.8960(16)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.243
_cell_measurement_theta_min      3.779
_cell_volume                     744.3(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.738
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3686
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        26.283
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_min         3.779
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.366
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0716P)^2^+3.8732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1526
_reflns_number_total             1553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00212b2.cif
_cod_data_source_block           Etmal_Cd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349714
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.703
_shelxl_version_number           2013-4
_shelx_res_checksum              44423
_shelx_hkl_checksum              8829