Hydrothermal assembly and structural characterisation of one- and two-dimensional organic/inorganic hybrid materials constructed from diphosphopentamolybdate(VI) clusters and {Cu(en)}2+ complex groups
Lu, Jianjiang; Xu, Yan; Goh, Ngoh K.; Chia, Lian S.; Chemical Communications  (1998) 2733–; doi:10.1039/a807617k

data_7110376
_publ_section_title
;
 Hydrothermal assembly and structural characterisation of one- and
 two-dimensional organic/inorganic hybrid materials constructed from
 diphosphopentamolybdate(VI) clusters and {Cu(en)}2+ complex groups
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2733
_journal_paper_doi               10.1039/a807617k
_journal_year                    1998
_chemical_formula_sum            'C6 H38 Cu Mo5 N6 O28 P2'
_chemical_formula_weight         1247.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.087(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.821(3)
_cell_length_b                   14.419(3)
_cell_length_c                   16.132(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.75
_cell_measurement_theta_min      4.99
_cell_volume                     3257.9(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3522
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        3.76
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type   'Semi-empirical from psi-scan'
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         -0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0696
_refine_ls_wR_factor_obs         0.0656
_reflns_number_observed          3063
_reflns_number_total             3235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807617ksup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3258.0(14)
_cod_database_code               7110376