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_7218517
_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         'C15 H11 Br4 Cd N2 O6'
_chemical_formula_sum            'C15 H11 Br4 Cd N2 O6'
_chemical_formula_weight         747.30
_chemical_name_systematic
;
 ? 
;
_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_date             2014-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                69.748(6)
_cell_angle_beta                 88.094(5)
_cell_angle_gamma                63.280(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3940(6)
_cell_length_b                   9.4050(7)
_cell_length_c                   13.5440(8)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4970
_cell_measurement_theta_min      2.4350
_cell_volume                     992.01(14)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    2.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2905
_reflns_number_total             3491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10039e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        992.00(11)
_cod_database_code               7218517
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5A(0.056) H5B(0.056) H6A(0.053) H6B(0.053) H9(0.04) H10(0.031)
 H11(0.034) H13(0.033) H15A(0.064) H15B(0.064) H15C(0.064)
 Fixed X: H5A(0.1577) H5B(0.2727) H6A(0.7245) H6B(0.6585) H9(0.5523)
 H10(0.1419) H11(0.1519) H13(0.6095) H15A(0.1298) H15B(0.2063) H15C(0.2458)
 Fixed Y: H5A(0.2716) H5B(0.1176) H6A(-0.0021) H6B(0.0197) H9(0.4104)
 H10(0.4061) H11(0.4709) H13(0.2356) H15A(0.777) H15B(0.8959) H15C(0.8003)
 Fixed Z: H5A(0.5449) H5B(0.6237) H6A(0.6004) H6B(0.5022) H9(0.296)
 H10(0.3516) H11(0.1623) H13(0.1364) H15A(0.0259) H15B(-0.0317) H15C(0.0922)
;
_olex2_submission_special_instructions 'No special instructions were received'