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_7110377
_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 H32 Cu Mo5 N6 O25 P2'
_chemical_formula_weight         1193.56
_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
_cell_angle_alpha                75.568(13)
_cell_angle_beta                 89.297(6)
_cell_angle_gamma                86.545(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6813(14)
_cell_length_b                   11.176(2)
_cell_length_c                   12.852(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.61
_cell_measurement_theta_min      4.79
_cell_volume                     1483.1(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6085
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        4.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   'Semi-empirical from psi-scan'
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.842
_refine_diff_density_min         -3.897
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.184
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+12.5553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1574
_refine_ls_wR_factor_obs         0.1306
_reflns_number_observed          4340
_reflns_number_total             5180
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807617ksup1.cif
_cod_data_source_block           2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+12.5553P] 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^)+(0.0818P)^2^+12.5553P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110377