Extremely Long Cu...O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2
Yulia V. Nelyubina; Alexander A. Korlyukov; Ivan V. Fedyanin; Konstantin A. Lyssenko; Inorganic Chemistry 52 (2013) 14355–14363; doi:10.1021/ic4024025

data_4337034
_publ_section_title
;
 Extremely Long Cu...O Contact as a Possible Pathway for Magnetic
 Interactions in Na2Cu(CO3)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14355
_journal_page_last               14363
_journal_paper_doi               10.1021/ic4024025
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C2 Cu Na2 O6'
_chemical_formula_sum            'C2 Cu Na2 O6'
_chemical_formula_weight         229.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.8051(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6327(4)
_cell_length_b                   8.1237(6)
_cell_length_c                   6.1520(5)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     253.43(3)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9301
_diffrn_reflns_theta_full        52.49
_diffrn_reflns_theta_max         52.49
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_description       prism
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.026(4)
_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   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2290
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4024025_si_002.cif
_cod_data_source_block           Na2Cu(CO3)2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337034
_cod_database_fobs_code          4337034
_shelx_f_squared_multiplier      1.000