Tuning the topology structures of polymolybdate-based hybrids from interpenetrated framework to interdigitated architecture via changing polymolybdate clusters
Li, Shaobin; Zhang, Li; Ma, Huiyuan; Pang, Haijun; Zhao, Chunyan; New J. Chem. 39 (2015) 3528–; doi:10.1039/C5NJ00238A

data_7054713
_publ_section_title
;
 Tuning the topology structures of polymolybdate-based hybrids from
 interpenetrated framework to interdigitated architecture via changing
 polymolybdate clusters
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3528
_journal_paper_doi               10.1039/C5NJ00238A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C48 H44 Cu4 Mo12 N16 O42 Si'
_chemical_formula_weight         2950.53
_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
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                110.234(2)
_cell_angle_beta                 107.4080(10)
_cell_angle_gamma                102.6580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9784(9)
_cell_length_b                   14.0480(11)
_cell_length_c                   14.5469(12)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.66
_cell_volume                     1873.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       '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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9797
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0318P)^2^+10.0731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                4730
_reflns_number_total             6693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00238a2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7054711--7054713.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054713