Hydrothermal Synthesis and Structural Characterization of Metal Organophosphonate Oxide Materials: Role of Metal-Oxo Clusters in the Self Assembly of Metal Phosphonate Architectures
Tripuramallu, Bharat Kumar; Das, Samar K.; Crystal Growth & Design 13 (2013) 2426–; doi:10.1021/cg4001347

data_4507814
_publ_section_title
;
 Hydrothermal Synthesis and Structural Characterization of Metal
 Organophosphonate Oxide Materials: Role of Metal-Oxo Clusters in the Self
 Assembly of Metal Phosphonate Architectures
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2426
_journal_paper_doi               10.1021/cg4001347
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C18 H19 Cu N2 O9 P2 V'
_chemical_formula_sum            'C18 H19 Cu N2 O9 P2 V'
_chemical_formula_weight         583.78
_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-97
_cell_angle_alpha                83.5940(10)
_cell_angle_beta                 75.4250(10)
_cell_angle_gamma                88.4420(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0060(7)
_cell_length_b                   10.6191(9)
_cell_length_c                   12.5398(11)
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.42
_cell_volume                     1025.34(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10844
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+2.1409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3785
_reflns_number_total             4168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4001347_si_002.cif
_cod_data_source_block           skd745_m
_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 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507814