Non-Interpenetrating Transition Metal Diorganophosphate 2-Dimensional Rectangular Grids from Their 1-Dimensional Wires: Structural Transformations under Mild Conditions
Ramasamy Pothiraja; Malaichamy Sathiyendiran; Ray J. Butcher; Ramaswamy Murugavel; Inorganic Chemistry 44 (2005) 6314–6323; doi:10.1021/ic050742z

data_4309536
_publ_section_title
;
Non-Interpenetrating Transition Metal Diorganophosphate 2-Dimensional
Rectangular Grids from Their 1-Dimensional Wires: Structural
Transformations under Mild Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6314
_journal_page_last               6323
_journal_paper_doi               10.1021/ic050742z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H72 Co2 O16 P4'
_chemical_formula_weight         954.64
_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                 90.862(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.940(10)
_cell_length_b                   13.286(6)
_cell_length_c                   17.739(6)
_cell_measurement_temperature    93(2)
_cell_volume                     4699(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41812
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.928102
_exptl_absorpt_correction_T_min  0.303794
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.96
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         12498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                8324
_reflns_number_total             12498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050742zsi20050511_053247_1.cif
_cod_data_source_block           rp212m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4309536