Reversible phase transformation in proton conducting Strandberg-type POM based metal organic material
Chandan Dey; Tanay Kundu; Rahul Banerjee; Chem.Commun. 48 (2012) 266–; doi:10.1039/c1cc15162b

data_7107132
_publ_section_title
;
 Reversible phase transformation in proton conducting Strandberg-type POM
 based metal organic material
;
_journal_name_full               Chem.Commun.
_journal_page_first              266
_journal_paper_doi               10.1039/c1cc15162b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C36 H27 Cu3 Mo5 N6 O26 P2), 10(0.50)'
_chemical_formula_sum            'C72 H54 Cu6 Mo10 N12 O61 P4'
_chemical_formula_weight         3527.86
_chemical_name_common            Cu3Mo5P2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.744(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.501(7)
_cell_length_b                   29.47(2)
_cell_length_c                   20.745(16)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.12
_cell_volume                     5106(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48058
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0888
_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^)+(0.0000P)^2^+167.9144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                8034
_reflns_number_total             8984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15162b.txt
_cod_data_source_block           Cu3Mo5P2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107132