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_7218525
_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 Cl2 N10, O'
_chemical_formula_sum            'C48 H36 Cd Cl2 N10 O'
_chemical_formula_weight         952.17
_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     iterative
_audit_creation_date             2014-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 123.3100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.9556(12)
_cell_length_b                   12.5610(5)
_cell_length_c                   25.2278(8)
_cell_measurement_temperature    150
_cell_volume                     8992.3(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36157
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_min         3.043
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_target            Mo
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.393480
_exptl_absorpt_correction_type   multi-scan
_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    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0808P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7559
_reflns_number_total             10152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01909a2.cif
_cod_data_source_block           Cd10
_cod_depositor_comments
'Adding full bibliography for 7218524--7218526.cif.'
_cod_database_code               7218525
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C24(H24A,H24B), C32(H32A,H32B), C38(H38A,H38B),
 C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45)
;
_shelx_res_checksum              53578
_olex2_submission_special_instructions 'No special instructions were received'