Structural consequences of the steric effects of the organoimine ligand in the oxovanadium‒organophosphonate/copper‒mephenterpy family of hybrid oxides (mephenterpy = 4′-(4-methyphenyl)-2,2′∶6′,2″-terpyridine)
Yucesan, Gundog; Yu, Min Hui; O'Connor, Charles J.; Zubieta, Jon; CrystEngComm 7 (2005) 711–; doi:10.1039/b511147a

data_7216082
_publ_section_title
;
 Structural consequences of the steric effects of the organoimine ligand
 in the oxovanadium--organophosphonate/copper--mephenterpy family of
 hybrid oxides (mephenterpy =
 4&#x2032;-(4-methyphenyl)-2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-terpyridine)
;
_journal_issue                   117
_journal_name_full               CrystEngComm
_journal_page_first              711
_journal_paper_doi               10.1039/b511147a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '[{Cu(mephenterpy)}2HV3O6(O3PCH2CH2PO3)2]'
_chemical_formula_sum            'C48 H43 Cu2 N6 O18 P4 V3'
_chemical_formula_weight         1395.66
_chemical_name_common
((Cu(mephenterpy))2V3O6(O3PCH2CH2PO3)(HO3PCH2CH2PO3))
_chemical_name_systematic
;
?
;
_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                76.621(2)
_cell_angle_beta                 65.738(2)
_cell_angle_gamma                77.775(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4729(14)
_cell_length_b                   14.4371(15)
_cell_length_c                   14.7309(15)
_cell_measurement_reflns_used    12444
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.46
_cell_volume                     2519.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and CrystalMaker 6.x'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26565
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELX-97 (shledrick, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         12444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0652P)^2^+26.7987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                10605
_reflns_number_total             12444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511147a.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2519.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216082