Reaction Controlled Assemblies of Polyoxotungstates (-molybdates) and Coordination Polymers
Guangfeng Hou; Lihua Bi; Bao Li; Lixin Wu; Inorganic Chemistry 49 (2010) 6474–6483; doi:10.1021/ic1001495

data_4316015
_publ_contact_author_email       hgf1000@163.com
_publ_contact_author_name        ' Li-Xin Wu'
_publ_section_title
;
 Reaction Controlled Assemblies of Polyoxotungstates (-molybdates) and
 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6474
_journal_page_last               6483
_journal_paper_doi               10.1021/ic1001495
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C56 H56 Cu3 N16 O40 P W12'
_chemical_formula_sum            'C56 H56 Cu3 N16 O40 P W12'
_chemical_formula_weight         4020.96
_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                111.463(2)
_cell_angle_beta                 97.523(2)
_cell_angle_gamma                109.7840(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4435(10)
_cell_length_b                   14.1436(12)
_cell_length_c                   15.401(2)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.2545
_cell_measurement_theta_min      2.3830
_cell_volume                     2088.5(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.307
_exptl_absorpt_correction_T_max  0.1569
_exptl_absorpt_correction_T_min  0.1293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+16.4479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                6271
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001495_si_002_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316015