Tuning the dimension of POM-based inorganic‒organic hybrids from 3D self-penetrating framework to 1D poly-pendant chain via changing POM clusters and introducing secondary spacers
Li, Shaobin; Ma, Huiyuan; Pang, Haijun; Zhang, Zhuanfang; Yu, Yan; Liu, Heng; Yu, Tingting; CrystEngComm 16 (2014) 2045–; doi:10.1039/c3ce42064g

data_7213679
_publ_section_title
;
 Tuning the dimension of POM-based inorganic--organic hybrids from 3D
 self-penetrating framework to 1D poly-pendant chain via changing POM
 clusters and introducing secondary spacers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2045
_journal_paper_doi               10.1039/c3ce42064g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H31 Cu5 N36 O46 P W12,O'
_chemical_formula_sum            'C30 H31 Cu5 N36 O47 P W12'
_chemical_formula_weight         4202.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.372(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.437(4)
_cell_length_b                   21.933(6)
_cell_length_c                   21.811(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7735(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30966
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    19.242
_exptl_absorpt_correction_T_max  0.031
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_density_diffrn    3.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7496.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.837
_refine_diff_density_min         -3.794
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9451
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0857
_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^)+(0.0835P)^2^+1293.8562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                6171
_reflns_number_total             9676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42064g.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7213679