Fluorescence properties of heterotrinuclear Zn(ii)‒M(ii) (M = Ca, Sr and Ba) bis(salamo)-type complexes
Wang, Li; Li, Xiao-Yan; Zhao, Qing; Li, Li-Hong; Dong, Wen-Kui; RSC Adv. 7 (2017) 48730–; doi:10.1039/C7RA08789F

data_7229357
_publ_section_title
;
 Fluorescence properties of heterotrinuclear Zn(ii)--M(ii) (M = Ca, Sr and
 Ba) bis(salamo)-type complexes
;
_journal_issue                   77
_journal_name_full               'RSC Adv.'
_journal_page_first              48730
_journal_paper_doi               10.1039/C7RA08789F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C38 H38 Ba N4 O14 Zn2'
_chemical_formula_sum            'C38 H38 Ba N4 O14 Zn2'
_chemical_formula_weight         1042.80
_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             2015-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2017-07-25 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.422(8)
_cell_angle_beta                 100.715(7)
_cell_angle_gamma                99.989(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6093(11)
_cell_length_b                   13.4496(12)
_cell_length_c                   15.4036(14)
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    295.42(10)
_cell_measurement_theta_max      24.3420
_cell_measurement_theta_min      3.5850
_cell_volume                     2304.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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_data_reduction
;
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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.42(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -37.00   65.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -19.0000  -30.0000 85

  2 omega   -9.00   23.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000    0.0000 27

  3 omega   -5.00   86.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   38.0000 -180.0000 76

  4 omega  -19.00    7.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -30.0000 22

  5 omega  -15.00   19.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  150.0000 29

  6 omega   51.00   94.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000  -30.0000 36

  7 omega   36.00   74.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000   30.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0541525000
_diffrn_orient_matrix_UB_12      0.0033274000
_diffrn_orient_matrix_UB_13      0.0259798000
_diffrn_orient_matrix_UB_21      0.0095938000
_diffrn_orient_matrix_UB_22      -0.0340267000
_diffrn_orient_matrix_UB_23      -0.0437894000
_diffrn_orient_matrix_UB_31      0.0223244000
_diffrn_orient_matrix_UB_32      0.0477562000
_diffrn_orient_matrix_UB_33      -0.0070440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1763
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16711
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95221
_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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+2.2883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2468
_reflns_number_gt                4913
_reflns_number_total             8995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra08789f2.cif
_cod_data_source_block           d672
_cod_database_code               7229357
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C25(H25A,H25B),
 C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C18(H18), C19(H19), C20(H20),
 C21(H21), C23(H23), C26(H26), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_olex2_date_sample_data_collection 2015-04-25
_olex2_submission_special_instructions 'No special instructions were received'