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_7218524
_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
'2(C48 H36 Cd Cl N10), 0.87(Cd Cl4), C3 H5.61 Cd0.13 Cl0.52 N O, 0.87(O)'
_chemical_formula_sum            'C99 H77.61 Cd3 Cl6 N21 O1.87'
_chemical_formula_weight         2141.26
_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
_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                85.451(3)
_cell_angle_beta                 86.386(3)
_cell_angle_gamma                72.095(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7505(5)
_cell_length_b                   18.6270(8)
_cell_length_c                   20.5062(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4616.0(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.840
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24593
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         61.157
_diffrn_reflns_theta_min         3.200
_exptl_absorpt_coefficient_mu    7.586
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             2159
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         14044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0688P)^2^+5.8870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11951
_reflns_number_total             14044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01909a2.cif
_cod_data_source_block           Cd5
_cod_depositor_comments
'Adding full bibliography for 7218524--7218526.cif.'
_cod_database_code               7218524
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H51(0.049) H52(0.047) H54(0.046) H55(0.049) H56A(0.041)
 H56B(0.041) H58(0.039) H59(0.043) H60(0.039) H61(0.036) H64A(0.03) H64B(0.03)
 H67(0.052) H68(0.048) H70(0.056) H71(0.055) H72A(0.05) H72B(0.05) H74(0.065)
 H75(0.08) H76(0.072) H77(0.054) H80A(0.034) H80B(0.034) H83(0.051) H84(0.046)
 H86(0.045) H87(0.049) H88A(0.036) H88B(0.036) H90(0.042) H91(0.05) H92(0.047)
 H93(0.038) H96A(0.031) H96B(0.031) H3(0.063) H4(0.062) H6(0.076) H7(0.084)
 H8A(0.047) H8B(0.047) H10(0.05) H11(0.054) H12(0.049) H13(0.044) H16A(0.038)
 H16B(0.038) H19(0.045) H20(0.041) H22(0.054) H23(0.061) H24A(0.044)
 H24B(0.044) H26(0.053) H27(0.06) H28(0.059) H29(0.046) H32A(0.042) H32B(0.042)
 H35(0.047) H36(0.046) H38(0.053) H39(0.054) H40A(0.043) H40B(0.043) H42(0.052)
 H43(0.07) H44(0.066) H45(0.049) H48A(0.035) H48B(0.035) H97A(0.169)
 H97B(0.169) H97C(0.169) H98A(0.268) H98B(0.268) H98C(0.268)
 Fixed X: H51(0.7462) H52(0.7214) H54(0.8891) H55(0.9173) H56A(0.7789)
 H56B(0.8438) H58(0.5826) H59(0.3936) H60(0.2756) H61(0.3415) H64A(0.8019)
 H64B(0.8208) H67(0.8936) H68(0.7967) H70(1.0204) H71(1.1162) H72A(0.8373)
 H72B(0.8821) H74(0.6725) H75(0.4908) H76(0.3501) H77(0.3811) H80A(0.8466)
 H80B(0.7707) H83(0.8418) H84(0.8108) H86(0.8569) H87(0.8898) H88A(0.8728)
 H88B(0.8196) H90(0.6338) H91(0.4458) H92(0.3131) H93(0.3604) H96A(0.7813)
 H96B(0.8393) H3(1.3229) H4(1.1955) H6(1.1959) H7(1.3172) H8A(1.1501)
 H8B(1.0668) H10(1.2037) H11(1.1803) H12(1.015) H13(0.8594) H16A(0.8628)
 H16B(0.9086) H19(0.9456) H20(0.8125) H22(0.6939) H23(0.8301) H24A(0.6282)
 H24B(0.5814) H26(0.578) H27(0.5133) H28(0.5226) H29(0.5911) H32A(0.8168)
 H32B(0.7005) H35(0.2148) H36(0.3791) H38(0.5365) H39(0.3709) H40A(0.644)
 H40B(0.587) H42(0.4941) H43(0.4526) H44(0.4907) H45(0.5744) H48A(0.6134)
 H48B(0.7144) H97A(0.8727) H97B(0.765) H97C(0.8342) H98A(1.02) H98B(1.0502)
 H98C(1.0463)
 Fixed Y: H51(-0.056) H52(0.0084) H54(-0.1803) H55(-0.2451) H56A(-0.0753)
 H56B(-0.0212) H58(-0.0885) H59(-0.0614) H60(0.0582) H61(0.156) H64A(0.0918)
 H64B(0.1117) H67(0.4935) H68(0.4915) H70(0.2973) H71(0.2961) H72A(0.4413)
 H72B(0.3529) H74(0.5493) H75(0.6266) H76(0.5783) H77(0.4493) H80A(0.2479)
 H80B(0.2286) H83(0.4118) H84(0.3146) H86(0.1854) H87(0.2805) H88A(0.1593)
 H88B(0.1329) H90(0.1807) H91(0.2115) H92(0.2548) H93(0.261) H96A(0.2648)
 H96B(0.1777) H3(0.2281) H4(0.1619) H6(0.1737) H7(0.2432) H8A(0.06) H8B(0.1234)
 H10(0.0198) H11(-0.0283) H12(0.0054) H13(0.0889) H16A(0.178) H16B(0.2432)
 H19(0.5655) H20(0.5042) H22(0.5853) H23(0.6437) H24A(0.4929) H24B(0.5464)
 H26(0.5532) H27(0.5258) H28(0.4036) H29(0.3036) H32A(0.3451) H32B(0.3715)
 H35(0.2653) H36(0.1732) H38(0.3309) H39(0.4226) H40A(0.2006) H40B(0.1388)
 H42(0.0496) H43(-0.0359) H44(-0.0369) H45(0.0459) H48A(0.3007) H48B(0.2523)
 H97A(0.4751) H97B(0.4533) H97C(0.4698) H98A(0.3232) H98B(0.2997) H98C(0.3806)
 Fixed Z: H51(0.2059) H52(0.2998) H54(0.3994) H55(0.3045) H56A(0.4594)
 H56B(0.4281) H58(0.3992) H59(0.3926) H60(0.4061) H61(0.4297) H64A(0.4914)
 H64B(0.4167) H67(0.5706) H68(0.4799) H70(0.4324) H71(0.5244) H72A(0.3581)
 H72B(0.3594) H74(0.3735) H75(0.3828) H76(0.4162) H77(0.4367) H80A(0.4198)
 H80B(0.3707) H83(0.6863) H84(0.6342) H86(0.8004) H87(0.853) H88A(0.6445)
 H88B(0.7093) H90(0.7789) H91(0.8081) H92(0.7315) H93(0.6205) H96A(0.5265)
 H96B(0.5387) H3(-0.0302) H4(-0.0157) H6(0.1767) H7(0.1627) H8A(0.0962)
 H8B(0.1357) H10(-0.0211) H11(-0.1194) H12(-0.1671) H13(-0.119) H16A(0.1422)
 H16B(0.113) H19(-0.0642) H20(-0.0626) H22(0.111) H23(0.112) H24A(0.07)
 H24B(0.009) H26(-0.1142) H27(-0.2093) H28(-0.2289) H29(-0.1519) H32A(0.0711)
 H32B(0.107) H35(0.3068) H36(0.2888) H38(0.2771) H39(0.295) H40A(0.277)
 H40B(0.3) H42(0.2596) H43(0.1972) H44(0.0868) H45(0.0322) H48A(0.149)
 H48B(0.1895) H97A(0.2387) H97B(0.2307) H97C(0.1686) H98A(0.1518) H98B(0.225)
 H98C(0.1952)
;
_shelx_res_checksum              81327
_olex2_submission_special_instructions 'No special instructions were received'