Pyrophosphate-Bridged CuII Chain Magnet: {[Na3Cu(P2O7)(NO3)].3H2O}n
Rosana P. Sartoris; Ricardo C. Santana; Ricardo F. Baggio; Octavio Peña; Mireille Perec; Rafael Calvo; Inorganic Chemistry 49 (2010) 5650–5657; doi:10.1021/ic100398k

data_4315774
_publ_section_title
;
 Pyrophosphate-Bridged CuII Chain Magnet: {[Na3Cu(P2O7)(NO3)].3H2O}n
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5650
_journal_page_last               5657
_journal_paper_doi               10.1021/ic100398k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_iupac          'Cu, 3Na, (N O3), (O7 P2), 3(H2 O)'
_chemical_formula_moiety         'Cu N O10 P2, 3(H2 O), 3(Na) '
_chemical_formula_sum            'Cu H6 N Na3 O13 P2'
_chemical_formula_weight         422.51
_chemical_name_systematic
; 
Trisodium Copper(ii) nitrate pyrophosphate, trihydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-09-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2492(5)
_cell_length_b                   8.2446(6)
_cell_length_c                   9.9050(7)
_cell_measurement_reflns_used    3957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.46
_cell_volume                     565.75(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker Smart CCD area detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4550
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0235(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1331
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0181
_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^)+(0.0247P)^2^+0.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                1309
_reflns_number_total             1331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100398k_si_002.cif
_cod_data_source_block           Cu-Na-Pyro
_cod_original_formula_sum        ' Cu H6 N Na3 O13 P2'
_cod_database_code               4315774