N-heterocyclic amine-directed structures and properties of two Cu(ii) diphosphonates.
Ma, Kui-Rong; Ma, Feng; Zhu, Yu-Lan; Yu, Lin-Juan; Zhao, Xiao-Min; Yang, Yin; Duan, Wei-He; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9774–9781; doi:10.1039/c1dt10528k

data_7016641
_publ_section_title
;
 N-heterocyclic amine-directed structures and properties of two Cu(ii)
 diphosphonates.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9774
_journal_page_last               9781
_journal_paper_doi               10.1039/c1dt10528k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H40 Cu3 N8 O15 P4'
_chemical_formula_sum            'C44 H40 Cu3 N8 O15 P4'
_chemical_formula_weight         1235.34
_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                81.129(2)
_cell_angle_beta                 84.708(2)
_cell_angle_gamma                67.205(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8755(13)
_cell_length_b                   10.5099(14)
_cell_length_c                   24.570(3)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0.84
_cell_volume                     2321.4(5)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II(Bruker, 2005)'
_computing_data_reduction        'SMART APEX II'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SMART APEX II(Bruker, 2005)'
_diffrn_measurement_method       omega-scan
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16530
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sliceblock
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8102
_refine_ls_number_restraints     896
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                5043
_reflns_number_total             8102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10528k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016641