A new hybrid Keggin-type molybdophosphate: (H~2~phen)[Cu(phen)~2~][PMo~12~O~40~]
Yu, Li; Bi, Dong-Qin; Wang, Jing-Ping; Acta Crystallographica Section E 62 (2006) m2570–m2572; doi:10.1107/S1600536806036506

data_2210490
_publ_section_title
;
 A new hybrid Keggin-type molybdophosphate:
 (H~2~phen)[Cu(phen)~2~][PMo~12~O~40~]
;
_journal_coeditor_code           BC3014
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2570
_journal_page_last               m2572
_journal_paper_doi               10.1107/S1600536806036506
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C12 H10 N2) [Cu (C12 H8 N2)2] '[P Mo12 O40]''
_chemical_formula_moiety
'C12 H10 N2 2+, C24 H16 Cu1 N4 +, P Mo12 O40 3-'
_chemical_formula_sum            'C36 H26 Cu Mo12 N6 O40 P'
_chemical_formula_weight         2428.42
_chemical_name_systematic
;
1,10-phenanthrolinium
bis(1,10-phenanthroline)copper(I) dodecamolybdophosphate,
(C~12~H~10~N~2~)[Cu(C~12~H~8~N~2~)~2~][PMo~12~O~40~]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2382(15)
_cell_length_b                   21.031(3)
_cell_length_c                   22.140(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     5698.4(13)
_computing_cell_refinement       R-AXIS
_computing_data_collection       'R-AXIS '[reference?]''
_computing_data_reduction        R-AXIS
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID image plate'
_diffrn_measurement_method       'oscillation frames'
_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  0.0336
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  0.6252
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '[reference?]'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.431
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_refine_ls_abs_structure_details 'Flack (1983), 4446 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.043(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.016P)^2^+0.1397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                9169
_reflns_number_total             10001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5698.4(12)
_cod_database_code               2210490
_cod_database_fobs_code          2210490