Bis[(dihydrogen pyrophosphato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)] 4.5-hydrate
Perec, Mireille; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m140–m144; doi:10.1107/S0108270111012121

data_2018087
_publ_section_title
;
 Bis[(dihydrogen
 pyrophosphato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]
 4.5-hydrate
;
_journal_coeditor_code           SQ3286
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m140
_journal_page_last               m144
_journal_paper_doi               10.1107/S0108270111012121
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (H2 P2 O7) (C15 H11 N3)]2, 4.5H2 O'
_chemical_formula_moiety         'C30 H26 Cu2 N6 O14 P4, 4.5(H2 O)'
_chemical_formula_sum            'C30 H35 Cu2 N6 O18.5 P4'
_chemical_formula_weight         1026.60
_chemical_name_systematic
;
Bis[(dihydrogen pyrophosphato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-
terpyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)] 4.5-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                73.915(13)
_cell_angle_beta                 78.438(14)
_cell_angle_gamma                74.410(12)
_cell_formula_units_Z            2
_cell_length_a                   11.2894(17)
_cell_length_b                   13.539(2)
_cell_length_c                   13.606(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1906.8(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software  (Molecular Structure Corporation,
1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       \w/2\q
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8505
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North <i>et al.</i>, 1968.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0533P)^2^+0.7109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                5449
_reflns_number_total             7493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3286.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C30 H35 Cu2 N6 O18.50 P4'
_cod_database_code               2018087
_cod_database_fobs_code          2018087