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_7218518
_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
_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
_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                66.271(4)
_cell_angle_beta                 80.316(4)
_cell_angle_gamma                75.709(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4982(4)
_cell_length_b                   11.9704(4)
_cell_length_c                   12.5963(5)
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5050
_cell_measurement_theta_min      3.8490
_cell_volume                     1400.04(10)
_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  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14481
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.769
_exptl_absorpt_coefficient_mu    6.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38321
_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    2.036
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0857P)^2^+5.9905P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             4986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra10039e2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1400.05(11)
_cod_database_code               7218518
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H12A(0.059) H12B(0.059) H1A(0.067) H1B(0.067) H1C(0.067)
 H3(0.048) H8(0.063) H9(0.069) H5A(0.046) H5B(0.046) H16A(0.093) H16B(0.093)
 H16C(0.093) H10(0.066) H7(0.052) H14(0.065) H4(0.046) H13(0.073)
 Fixed X: H12A(0.5294) H12B(0.3862) H1A(0.1338) H1B(0.1783) H1C(0.1376)
 H3(0.5453) H8(0.2929) H9(0.2986) H5A(0.3616) H5B(0.5097) H16A(0.2175)
 H16B(0.1372) H16C(0.1795) H10(0.3599) H7(0.3461) H14(0.5175) H4(0.6187)
 H13(0.6062)
 Fixed Y: H12A(-0.4471) H12B(-0.3865) H1A(0.0236) H1B(-0.1177) H1C(-0.078)
 H3(0.0498) H8(-0.4699) H9(-0.642) H5A(-0.2158) H5B(-0.2661) H16A(0.5677)
 H16B(0.4636) H16C(0.5417) H10(-0.6375) H7(-0.2895) H14(0.163) H4(-0.1436)
 H13(0.3109)
 Fixed Z: H12A(1.2923) H12B(1.3249) H1A(0.991) H1B(1.0674) H1C(0.9411)
 H3(0.7796) H8(0.9368) H9(1.1065) H5A(1.1591) H5B(1.1293) H16A(0.5121)
 H16B(0.5394) H16C(0.4102) H10(1.2735) H7(0.932) H14(0.5852) H4(0.9398)
 H13(0.4038)
;
_shelx_res_checksum              30940
_olex2_submission_special_instructions 'No special instructions were received'