Influence of pH and organic ligands on the supramolecular network based on molybdenum phosphate/strontium chemistry.
Yu, Kai; Zhou, Bai-Bin; Yu, Yang; Su, Zhan-Hua; Wang, Hai-Yan; Wang, Chun-Mei; Wang, Chun-Xiao; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10014–10020; doi:10.1039/c2dt30393k

data_7019747
_publ_section_title
;
 Influence of pH and organic ligands on the supramolecular network based
 on molybdenum phosphate/strontium chemistry.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10014
_journal_page_last               10020
_journal_paper_doi               10.1039/c2dt30393k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'2(H8 Mo18 O77 P6 Sr2), 10(C3 H5 N2), 17(H2 O)'
_chemical_formula_sum            'C30 H100 Mo36 N20 O171 P12 Sr4'
_chemical_formula_weight         7653.26
_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                95.5730(10)
_cell_angle_beta                 98.3130(10)
_cell_angle_gamma                117.5160(10)
_cell_formula_units_Z            1
_cell_length_a                   14.0825(7)
_cell_length_b                   15.0808(8)
_cell_length_c                   24.4608(17)
_cell_measurement_reflns_used    6321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.57
_cell_volume                     4478.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39997
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_meas      2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.528
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         20894
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0618P)^2^+107.6712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                13660
_reflns_number_total             22243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30393k.txt
_cod_data_source_block           wanbz07_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H100 Mo36 N20 O171 P12 Sr4 '
_cod_database_code               7019747