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_7213678
_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 H22 Cu5 Mo8 N36 O28'
_chemical_formula_sum            'C30 H22 Cu5 Mo8 N36 O28'
_chemical_formula_weight         2420.08
_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                70.921(1)
_cell_angle_beta                 86.690(1)
_cell_angle_gamma                89.694(1)
_cell_formula_units_Z            1
_cell_length_a                   11.0152(5)
_cell_length_b                   11.7744(5)
_cell_length_c                   12.4173(6)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.46
_cell_volume                     1519.33(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10394
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1155.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0258P)^2^+2.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4922
_reflns_number_total             5503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42064g.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P-1   '
_cod_database_code               7213678