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_7236431
_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 Br2 N5 O Zn'
_chemical_formula_weight         770.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.106(5)
_cell_angle_beta                 103.238(5)
_cell_angle_gamma                114.716(5)
_cell_formula_units_Z            2
_cell_length_a                   11.759(5)
_cell_length_b                   12.636(5)
_cell_length_c                   13.141(5)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.81
_cell_measurement_theta_min      2.53
_cell_volume                     1643.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  0.5656
_exptl_absorpt_correction_T_min  0.4455
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3724
_reflns_number_total             5731
_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 'Triclinic' was changed to
'triclinic' 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        1643.3(11)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7236431