High-dimensional frameworks dependent on coordination mode of ligand controlled by acidity of reaction solution. Syntheses, structures, magnetic and fluorescence properties of eight new compounds
Hu, Mi-Xia; Chen, Ya-Guang; Zhang, Chun-Jing; Kong, Qing-Jiao; CrystEngComm 12 (2010) 1454–; doi:10.1039/b915118d

data_7211821
_publ_section_title
;
 High-dimensional frameworks dependent on coordination mode of ligand
 controlled by acidity of reaction solution. Syntheses, structures,
 magnetic and fluorescence properties of eight new compounds
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1454
_journal_paper_doi               10.1039/b915118d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C21 H29 N3 Nd3 O72 W12'
_chemical_formula_weight         4114
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   23.426(5)
_cell_length_b                   20.471(5)
_cell_length_c                   29.406(5)
_cell_measurement_reflns_used    24.8
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      7.0
_cell_volume                     14102(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73738
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.783
_exptl_absorpt_correction_T_max  0.064
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            prink
_exptl_crystal_density_diffrn    3.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14560
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.106
_refine_diff_density_max         5.776
_refine_diff_density_min         -3.633
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.000037(3)
_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   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13487
_refine_ls_number_restraints     4092
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+135.5128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                10343
_reflns_number_total             13487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915118d.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'REFALL' changed
to 'refall' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7211821