An investigation on the morphology of a new coordination polymer via change effective factors based on eco-friendly sonochemical synthesis; new precursor for the preparation of cadmium(II) oxide
Souri, Bagher; Reza Rezvani, Ali; Abbasi, Soheila; Hayati, Payam; Centore, Roberto; Inorganica Chimica Acta 498 (2019) 119134–; doi:10.1016/j.ica.2019.119134

data_1565760
_publ_section_title
;
 An investigation on the morphology of a new coordination polymer via
 change effective factors based on eco-friendly sonochemical synthesis;
 new precursor for the preparation of cadmium(II) oxide
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119134
_journal_paper_doi               10.1016/j.ica.2019.119134
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C11 H16 Cd N2 O4 S'
_chemical_formula_sum            'C11 H16 Cd N2 O4 S'
_chemical_formula_weight         384.72
_chemical_name_systematic
;
Thiocyanatoisonicotinatodiethanolcadmium(II)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 116.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.810(4)
_cell_length_b                   15.317(6)
_cell_length_c                   13.810(5)
_cell_measurement_reflns_used    138
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.663
_cell_measurement_theta_min      3.276
_cell_volume                     1472.1(11)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection       '<i>Collect</i> (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and 
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type
;
Bruker-Nonius 95mm CCD camera on \k-goniostat
;
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 <i>SADABS</i> (Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.089
_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     180
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0151P)^2^+1.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2925
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2019498-119134.cif
_cod_data_source_block           1
_cod_original_cell_volume        1472.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565760
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.640