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_7229359
_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 N4 O14 Sr Zn2'
_chemical_formula_sum            'C38 H38 N4 O14 Sr Zn2'
_chemical_formula_weight         993.08
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-25 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.202(5)
_cell_angle_beta                 101.075(5)
_cell_angle_gamma                100.367(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5470(19)
_cell_length_b                   13.3336(19)
_cell_length_c                   15.453(2)
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.57
_cell_volume                     2275.8(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17270
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    2.277
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.3729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6011
_reflns_number_total             8426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08789f2.cif
_cod_data_source_block           20151017zy_d838_0m_sqd
_cod_original_cell_volume        2275.7(6)
_cod_database_code               7229359
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.634
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              40089