Assembly of a polyoxometalate into an anisotropic gel
Favette, Sophie; Hasenknopf, Bernold; Vaissermann, Jacqueline; Gouzerh, Pierre; Roux, Cécile; Chemical Communications (Cambridge, United Kingdom)  (2003) 2664–2665; doi:10.1039/b308889h

data_7104873
_publ_section_title
;
 Assembly of a polyoxometalate into an anisotropic gel
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2664
_journal_page_last               2665
_journal_paper_doi               10.1039/b308889h
_journal_year                    2003
_chemical_formula_moiety
' C20 H20 Mn1 Mo6 N4 O26 3-, (C16 H36 N1 1+)3, (C2 H3 N1)4 '
_chemical_formula_sum            'C76 H140 Mn Mo6 N11 O26'
_chemical_formula_weight         2254.6
_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
_audit_creation_date             03-06-16
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 125.51(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.272(20)
_cell_length_b                   14.094(4)
_cell_length_c                   24.568(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      14.8
_cell_volume                     961(10)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      210
_diffrn_measurement_device       'Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9085
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        16
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.93
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            'orange '
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      ?
_exptl_crystal_description       box
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       88
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment
;
 H atoms of the polyanion placed geometrically after each cycle.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6316
_refine_ls_R_factor_obs          0.0411
_refine_ls_shift/esd_max         0.150585
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0488
_reflns_limit_h_max              33
_reflns_limit_h_min              -40
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_observed          6316
_reflns_number_total             8482
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b308889h.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C76 H140 Mn1 Mo6 N11 O26 '
_cod_database_code               7104873