Supramolecular networks via hydrogen bonding and stacking interactions for adenosine 5′-diphosphate. Synthesis and crystal structure of diaqua(2,2′∶6′,2″-terpyridine)copper(II) [adenosine 5′-diphosphato(3−)](2,2′∶6′,2″-terpyridine)cuprate(II) adenosine 5′-diphosphate(1−) hexadecahydrate and density functional geometry optimization analysis of copper(II)- and zinc(II)-pyrophosphate complexes
Cini, Renzo; Pifferi, Claudia; Journal of the Chemical Society, Dalton Transactions  (1999) 699–; doi:10.1039/a807793b

data_7027135
_publ_section_title
;
 Supramolecular networks via hydrogen bonding and stacking interactions
 for adenosine 5&#x2032;-diphosphate. Synthesis and crystal structure of
 diaqua(2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-terpyridine)copper(II)
 [adenosine
 5&#x2032;-diphosphato(3&#x2212;)](2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-terpyridine)cuprate(II)
 adenosine 5&#x2032;-diphosphate(1&#x2212;) hexadecahydrate and density
 functional geometry optimization analysis of copper(II)- and
 zinc(II)-pyrophosphate complexes
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              699
_journal_paper_doi               10.1039/a807793b
_journal_year                    1999
_chemical_compound_source        'prepared as reported in the manuscript'
_chemical_formula_structural
'[Cu(H2O)2(TERPY)]2+.[Cu(ADP)(TERPY)]-.(H2ADP)-.16H2O'
_chemical_formula_sum            'C50 H84 Cu2 N16 O38 P4'
_chemical_formula_weight         1768.3
_chemical_name_common            CUTERADP
_chemical_name_systematic
;
dihydrogenadenosin-5'-diphosphate(adenosin-5'-diphosphate)(terpyridine)
rameate(II)of diaqua(terpyridine)copper(II) hexadeca hydrate.
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   'Fourier and geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                100.740(10)
_cell_angle_beta                 104.32(2)
_cell_angle_gamma                115.380(10)
_cell_formula_units_Z            1
_cell_length_a                   12.171(2)
_cell_length_b                   13.098(2)
_cell_length_c                   14.221(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      5
_cell_volume                     1870.7(7)
_computing_cell_refinement       XSCAN-Siemens
_computing_data_collection       XSCAN-Siemens
_computing_data_reduction        XSCAN-Siemens
_computing_molecular_graphics    'XPMA-ZORTEP (L.Zsolnay, Heidelberg, 1994)'
_computing_publication_material
'ORTEP-3 (Windows 95 version, L.J.Farrugia, Glasgow, 1998'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6470
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    'some yes, some restrained by AFIX'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+9.7026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2062
_refine_ls_wR_factor_obs         0.1429
_reflns_number_observed          5512
_reflns_number_total             6470
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807793bsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+9.7026P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+9.7026P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1870.7(6)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7027135