POM species, temperature and counterions modulated the various dimensionalities of POM-based metal-organic frameworks.
Sun, Jing-Wen; Yan, Peng-Fei; An, Guang-Hui; Sha, Jing-Quan; Wang, Cheng; Li, Guang-Ming; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1657–1667; doi:10.1039/c5dt04094a

data_7037588
_publ_section_title
;
 POM species, temperature and counterions modulated the various
 dimensionalities of POM-based metal-organic frameworks.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1657
_journal_page_last               1667
_journal_paper_doi               10.1039/c5dt04094a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
' C12 Cu3 Mo12 N9 O57 P, 3(H2 O), 4(H2 O0.50) '
_chemical_formula_sum            'C12 H14 Cu3 Mo12 N9 O62 P'
_chemical_formula_weight         2649.22
_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
;
2015-11-23 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                74.524(5)
_cell_angle_beta                 74.129(5)
_cell_angle_gamma                81.539(5)
_cell_formula_units_Z            2
_cell_length_a                   12.635(5)
_cell_length_b                   12.955(5)
_cell_length_c                   23.035(5)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6865
_cell_measurement_theta_min      3.0954
_cell_volume                     3484(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23403
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                10022
_reflns_number_total             12272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04094a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037587--7037592.cif.
;
_cod_original_sg_symbol_Hall     '  -P 1  '
_cod_original_sg_symbol_H-M      '  P -1  '
_cod_database_code               7037588