A two-photon fluorescent RNA probe screened from a series of oxime-functionalized 2,2′:6′,2′′-terpyridine ZnX2(X = Cl, Br, I) complexes
Wang, Hui; Tian, Xiaohe; Du, Wei; Zhang, Qiong; Guan, Lijuan; Wang, Aidong; Zhang, Yujin; Wang, Chuankui; Zhou, Hongping; Wu, Jieying; Tian, Yupeng; Journal of Materials Chemistry B 4 (2016) 4818–; doi:10.1039/C6TB01202G

data_7236432
_publ_section_title
;
 A two-photon fluorescent RNA probe screened from a series of
 oxime-functionalized 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine
 ZnX2(X = Cl, Br, I) complexes
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              4818
_journal_paper_doi               10.1039/C6TB01202G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C36 H27 Cl2 N5 O Zn'
_chemical_formula_weight         681.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.555(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.796(5)
_cell_length_b                   14.776(5)
_cell_length_c                   16.532(5)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.41
_cell_volume                     3287.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.7644
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.957
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0007(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+8.0163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                4939
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tb01202g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3287.4(19)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7236432