Solvothermal Synthesis, Crystal Structure, and Photoluminescence Properties of four Cd(II) Coordination Polymers With Different Topological Structures
Yan, Zhi hao; zhang, xiaowei; Pang, Haiduo; Zhang, Yiheng; Sun, Daofeng; Wang, Lei; RSC Adv.  (2014) –; doi:10.1039/C4RA10039E

data_7218519
_publ_section_title
;
 Solvothermal Synthesis, Crystal Structure, and Photoluminescence
 Properties of four Cd(II) Coordination Polymers With Different
 Topological Structures
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10039E
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 Br4 Cd N4 O4'
_chemical_formula_sum            'C24 H18 Br4 Cd N4 O4'
_chemical_formula_weight         858.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.738(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.3224(7)
_cell_length_b                   13.1789(3)
_cell_length_c                   16.2944(3)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3450
_cell_measurement_theta_min      4.3130
_cell_volume                     6026.9(3)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+3.1247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                4434
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10039e2.cif
_cod_data_source_block           4
_cod_original_cell_volume        6026.9(2)
_cod_database_code               7218519
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16(0.085) H9A(0.057) H9B(0.057) H9C(0.057) H21(0.041)
 H20A(0.047) H20B(0.047) H18(0.069) H13A(0.041) H13B(0.041) H11(0.039)
 H24A(0.069) H24B(0.069) H24C(0.069) H17(0.083) H12(0.045) H15(0.06) H22(0.042)
 Fixed X: H16(-0.1145) H9A(-0.2865) H9B(-0.2499) H9C(-0.2326) H21(-0.1585)
 H20A(-0.1078) H20B(-0.0629) H18(-0.0438) H13A(-0.1935) H13B(-0.1592) H11(-
 0.2588) H24A(-0.3969) H24B(-0.3946) H24C(-0.4367) H17(-0.0527) H12(-0.1933)
 H15(-0.1676) H22(-0.3066)
 Fixed Y: H16(0.4094) H9A(0.5524) H9B(0.5751) H9C(0.524) H21(0.5968)
 H20A(0.8016) H20B(0.7531) H18(0.5786) H13A(0.7006) H13B(0.7815) H11(0.8551)
 H24A(0.5596) H24B(0.5611) H24C(0.6152) H17(0.4278) H12(0.8799) H15(0.5384)
 H22(0.8553)
 Fixed Z: H16(0.506) H9A(0.2249) H9B(0.3312) H9C(0.2665) H21(0.2209)
 H20A(0.373) H20B(0.3751) H18(0.4137) H13A(0.4336) H13B(0.4292) H11(0.1144)
 H24A(-0.1653) H24B(-0.2592) H24C(-0.2549) H17(0.4744) H12(0.2745) H15(0.4741)
 H22(-0.056)
;
_olex2_submission_special_instructions 'No special instructions were received'