Heterometallic coordination polymers containing unique inorganic chain of [Lniii2Cuii3(OH)4]: syntheses, structures and magnetism
Zhang, Man-Bo; Chen, Hao-Min; Hu, Rui-Xiang; Chen, Zi-Lu; CrystEngComm 13 (2011) 7019–; doi:10.1039/c1ce05825h

data_7206824
_publ_section_title
;
 Heterometallic coordination polymers containing unique inorganic chain of
 [Lniii2Cuii3(OH)4]: syntheses, structures and magnetism
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7019
_journal_paper_doi               10.1039/c1ce05825h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C384 H292 Cu12 N32 O88 Sm8'
_chemical_formula_weight         8727.98
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.174(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.2027(19)
_cell_length_b                   29.845(4)
_cell_length_c                   21.4094(18)
_cell_measurement_reflns_used    19324
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5226
_cell_measurement_theta_min      3.0063
_cell_volume                     8397.8(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73253
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.5768
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4367
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         19116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+23.2678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                15813
_reflns_number_total             19116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05825h.txt
_cod_data_source_block           Sm3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8397.8(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206824