Crystal structure and photoluminescence properties of a new Cd^II^ coordination polymer <i>catena</i>-poly[bis[4-bromo-2-({[2-(pyrrolidin-1-yl)ethyl]imino}methyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]di-μ~3~-chlorido-di-μ~2~-chlorido-bis(methanol-κ<i>O</i>)tricadmium(II)]
Yahsi, Yasemin; Ozbek, Hatice; Aygun, Muhittin; Kara, Hulya; Acta Crystallographica Section C 72 (2016) 426–431; doi:10.1107/S2053229616005180

data_2020488
_publ_section_title
;
 Crystal structure and photoluminescence properties of a new Cd^II^
 coordination polymer
 <i>catena</i>-poly[bis[4-bromo-2-({[2-(pyrrolidin-1-yl)ethyl]imino}methyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]di-\m~3~-chlorido-di-\m~2~-chlorido-bis(methanol-\k<i>O</i>)tricadmium(II)]
;
_journal_coeditor_code           LF3032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              426
_journal_page_last               431
_journal_paper_doi               10.1107/S2053229616005180
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd3 Cl4 (C13 H16 Br1 N2 O1)2 (C1 H4 O1)2]'
_chemical_formula_moiety         'C28 H40 Br2 Cd3 Cl4 N4 O4'
_chemical_formula_sum            'C28 H40 Br2 Cd3 Cl4 N4 O4'
_chemical_formula_weight         1135.51
_chemical_name_systematic
<i>catena</i>-Poly[bis[4-bromo-2-({[2-(pyrrolidin-1-yl)ethyl]imino}methyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]di-\m~3~-chlorido-di-\m~2~-chlorido-bis(methanol-\k<i>O</i>)tricadmium(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                100.957(5)
_cell_angle_beta                 96.178(4)
_cell_angle_gamma                99.694(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1048(4)
_cell_length_b                   10.3928(6)
_cell_length_c                   11.5740(6)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3040
_cell_measurement_theta_min      3.7590
_cell_volume                     933.59(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007;
Palatinus & van der Lee, 2008;
Palatinus <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7022
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.0195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             547.8019
_exptl_crystal_size_max          0.4794
_exptl_crystal_size_mid          0.4395
_exptl_crystal_size_min          0.1433
_refine_diff_density_max         1.4380
_refine_diff_density_min         -1.1637
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.0343
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0341
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                3063
_reflns_number_total             3810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020488.cif.'
_cod_database_code               2020488
_cod_database_fobs_code          2020488