Three new three-dimensional organic-inorganic hybrid compounds based on PMo12O40(n-) (n = 3 or 4) polyanions and Cu(I)-pyrazine/Cu(I)-pyrazine-Cl porous coordination polymers.
Qi, Ming-Li; Yu, Kai; Su, Zhan-Hua; Wang, Chun-Xiao; Wang, Chun-Mei; Zhou, Bai-Bin; Zhu, Chun-Cheng; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7586–7594; doi:10.1039/c3dt50271f

data_7021415
_publ_section_title
;
 Three new three-dimensional organic-inorganic hybrid compounds based on
 PMo12O40(n-) (n = 3 or 4) polyanions and Cu(I)-pyrazine/Cu(I)-pyrazine-Cl
 porous coordination polymers.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7586
_journal_page_last               7594
_journal_paper_doi               10.1039/c3dt50271f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H24 Cl Cu5 Mo12 N11 O46 P'
_chemical_formula_sum            'C24 H24 Cl Cu5 Mo12 N11 O46 P'
_chemical_formula_weight         2737.99
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.1410(10)
_cell_angle_beta                 76.4390(10)
_cell_angle_gamma                67.3320(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6554(8)
_cell_length_b                   13.4045(9)
_cell_length_c                   20.6797(13)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.40
_cell_volume                     2887.9(3)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23049
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    4.501
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    3.149
_exptl_crystal_density_meas      3.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.334
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_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         14495
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0358P)^2^+37.8469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                11790
_reflns_number_total             14495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50271f.txt
_cod_data_source_block           q31012_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2888.0(3)
_cod_database_code               7021415