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_4309539
_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            'C36 H56 Cd N4 O10 P2'
_chemical_formula_weight         879.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.073(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   50.0409(10)
_cell_length_b                   11.7920(3)
_cell_length_c                   23.5506(5)
_cell_measurement_temperature    153(2)
_cell_volume                     13353.6(6)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51093
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    0.616
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         16346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                9289
_reflns_number_total             16346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050742zsi20050511_053247_4.cif
_cod_data_source_block           mur99(Compound6;Cd-grid)
_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 
;
_cod_original_cell_volume        13353.6(5)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4309539