Time controlled structural/packing transformation and tunable luminescence of Cd(ii)-chloride-triBZ-ntb coordination assemblies: an experimental and theoretical exploration
Yan, Cheng; Fan, Yan-Zhong; Chen, Ling; Pan, Mei; Zhang, Lu-Yin; Jiang, Ji-Jun; Su, Cheng-Yong; CrystEngComm 17 (2015) 546–; doi:10.1039/C4CE01909A

data_7218526
_publ_section_title
;
 Time controlled structural/packing transformation and tunable
 luminescence of Cd(ii)-chloride-triBZ-ntb coordination assemblies: an
 experimental and theoretical exploration
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              546
_journal_paper_doi               10.1039/C4CE01909A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C48 H36 Cd Cl N10, C48 H32 Cd Cl N10, Cd Cl4'
_chemical_formula_sum            'C96 H68 Cd3 Cl6 N20'
_chemical_formula_weight         2051.60
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                115.5110(10)
_cell_angle_beta                 90.072(2)
_cell_angle_gamma                114.3660(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7677(7)
_cell_length_b                   18.5983(8)
_cell_length_c                   21.5286(12)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9574
_cell_measurement_theta_min      2.8863
_cell_volume                     5065.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82462
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3147
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
                                                                
;
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    goem
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         23145
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                10769
_reflns_number_total             23145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01909a2.cif
_cod_data_source_block           Cd20
_cod_depositor_comments
'Adding full bibliography for 7218524--7218526.cif.'
_cod_database_code               7218526
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H51(0.177) H52(0.153) H54(0.122) H55(0.136) H56A(0.131)
 H56B(0.131) H58(0.148) H59(0.161) H60(0.168) H61(0.131) H64A(0.102)
 H64B(0.102) H67(0.179) H68(0.144) H70(0.133) H71(0.173) H72A(0.113)
 H72B(0.113) H74(0.103) H75(0.113) H76(0.104) H77(0.096) H80A(0.097)
 H80B(0.097) H83(0.125) H84(0.121) H86(0.124) H87(0.132) H88A(0.119)
 H88B(0.119) H90(0.13) H91(0.138) H92(0.127) H93(0.11) H96A(0.105) H96B(0.105)
 H3(0.184) H4(0.176) H6(0.142) H7(0.193) H8A(0.1) H8B(0.1) H10(0.123)
 H11(0.123) H12(0.116) H13(0.102) H16A(0.079) H16B(0.079) H19(0.139) H20(0.131)
 H22(0.107) H23(0.117) H24A(0.115) H24B(0.115) H26(0.149) H27(0.168) H28(0.149)
 H29(0.123) H32A(0.091) H32B(0.091) H40A(0.103) H40B(0.103) H42(0.095)
 H43(0.098) H44(0.097) H45(0.092) H48A(0.083) H48B(0.083)
 Fixed X: H51(0.7835) H52(0.8745) H54(0.9935) H55(0.8956) H56A(1.0747)
 H56B(0.9849) H58(0.8928) H59(0.8675) H60(0.9284) H61(1.0361) H64A(1.1056)
 H64B(1.1986) H67(1.0877) H68(0.997) H70(1.241) H71(1.3324) H72A(1.0544)
 H72B(0.9874) H74(1.058) H75(1.0855) H76(1.1427) H77(1.1758) H80A(1.1435)
 H80B(1.0543) H83(1.6561) H84(1.5142) H86(1.6335) H87(1.7784) H88A(1.4827)
 H88B(1.4228) H90(1.5971) H91(1.6261) H92(1.519) H93(1.378) H96A(1.29)
 H96B(1.2974) H3(0.2558) H4(0.2913) H6(0.562) H7(0.5271) H8A(0.3956)
 H8B(0.4517) H10(0.4473) H11(0.5219) H12(0.6708) H13(0.7556) H16A(0.5607)
 H16B(0.6358) H19(0.5701) H20(0.6854) H22(0.5061) H23(0.394) H24A(0.7124)
 H24B(0.6515) H26(0.8601) H27(1.0038) H28(1.0692) H29(0.9898) H32A(0.6425)
 H32B(0.6134) H40A(0.7691) H40B(0.8574) H42(0.9378) H43(1.0444) H44(1.0673)
 H45(0.997) H48A(0.7845) H48B(0.7033)
 Fixed Y: H51(-0.2681) H52(-0.3099) H54(-0.3626) H55(-0.3308) H56A(-0.3359)
 H56B(-0.4265) H58(-0.5104) H59(-0.5657) H60(-0.4746) H61(-0.3173) H64A(-
 0.1706) H64B(-0.1789) H67(0.3885) H68(0.2335) H70(0.2131) H71(0.372)
 H72A(0.0783) H72B(0.0968) H74(0.2084) H75(0.2309) H76(0.1511) H77(0.0424)
 H80A(0.001) H80B(-0.0841) H83(0.2702) H84(0.1378) H86(0.019) H87(0.1473) H88A(-
 0.0685) H88B(-0.0142) H90(-0.0622) H91(-0.1181) H92(-0.16) H93(-0.1476) H96A(-
 0.0237) H96B(0.0404) H3(-0.5779) H4(-0.4289) H6(-0.3562) H7(-0.5081) H8A(-
 0.2755) H8B(-0.2591) H10(-0.3326) H11(-0.3159) H12(-0.1992) H13(-0.0956) H16A(-
 0.1239) H16B(-0.1623) H19(0.3151) H20(0.3367) H22(0.0988) H23(0.0738)
 H24A(0.2894) H24B(0.1865) H26(0.396) H27(0.4627) H28(0.3809) H29(0.2231)
 H32A(0.0524) H32B(0.0184) H40A(-0.0881) H40B(-0.1064) H42(-0.1973) H43(-
 0.2176) H44(-0.1663) H45(-0.0799) H48A(0.0474) H48B(-0.0482)
 Fixed Z: H51(0.1469) H52(0.0658) H54(0.1959) H55(0.2719) H56A(0.1054)
 H56B(0.0505) H58(-0.0686) H59(-0.1914) H60(-0.2392) H61(-0.1704) H64A(0.1436)
 H64B(0.1194) H67(0.321) H68(0.2541) H70(0.2266) H71(0.2925) H72A(0.2121)
 H72B(0.1712) H74(0.1063) H75(0.0082) H76(-0.0783) H77(-0.0732) H80A(0.187)
 H80B(0.1263) H83(0.256) H84(0.2072) H86(0.2662) H87(0.3118) H88A(0.1993)
 H88B(0.23) H90(0.1045) H91(-0.0075) H92(-0.1077) H93(-0.0944) H96A(0.1936)
 H96B(0.1602) H3(0.1439) H4(0.1967) H6(0.2669) H7(0.2134) H8A(0.2532)
 H8B(0.3238) H10(0.1205) H11(0.0302) H12(0.0566) H13(0.1736) H16A(0.4051)
 H16B(0.4018) H19(0.3987) H20(0.4832) H22(0.4702) H23(0.3821) H24A(0.573)
 H24B(0.5541) H26(0.5604) H27(0.5336) H28(0.457) H29(0.4004) H32A(0.4944)
 H32B(0.4116) H40A(0.5855) H40B(0.5963) H42(0.5089) H43(0.4353) H44(0.3534)
 H45(0.3483) H48A(0.5331) H48B(0.5203)
;
_olex2_submission_special_instructions 'No special instructions were received'