Controllable synthesis of nucleotide complex based on pH control: a small-molecule fluorescent probe as an auxiliary ligand to indicate the pre-organization of the nucleotide complex in solution.
Zhou, Pei; Wang, Chong; Qiu, Qi-Ming; Yao, Jian-Feng; Sheng, Chuan-Fang; Li, Hui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17810–17818; doi:10.1039/c5dt02624e

data_7036432
_publ_section_title
;
 Controllable synthesis of nucleotide complex based on pH control: a
 small-molecule fluorescent probe as an auxiliary ligand to indicate the
 pre-organization of the nucleotide complex in solution.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17810
_journal_page_last               17818
_journal_paper_doi               10.1039/c5dt02624e
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C60 H64 Cl2 Mn N10 O15'
_chemical_formula_weight         1291.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-31 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.568(3)
_cell_length_b                   13.671(3)
_cell_length_c                   29.949(10)
_cell_measurement_reflns_used    19353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4940
_cell_measurement_theta_min      3.0322
_cell_volume                     6317(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50160
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.2780
_exptl_crystal_size_mid          0.1830
_exptl_crystal_size_min          0.0980
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1123P)^2^+7.6095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                11804
_reflns_number_total             14436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02624e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036432--7036435.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036432