; Chemistry of Materials  (2003) –; doi:10.1021/cm021370k

data_4000277
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021370k
_journal_year                    2003
_chemical_formula_sum            'C2 H0 F Ga5 N2 O18 P4'
_chemical_formula_weight         831.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.037(5)
_cell_angle_beta                 91.102(5)
_cell_angle_gamma                89.954(5)
_cell_formula_units_Z            4
_cell_length_a                   14.3753(9)
_cell_length_b                   11.9410(7)
_cell_length_c                   10.1760(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1746.4(2)
_diffrn_ambient_temperature      293(2)
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54031
_diffrn_reflns_theta_max         34.12
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    8.094
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1576
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.895
_refine_ls_goodness_of_fit_obs   0.967
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_restrained_S_obs      0.967
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.348
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0812P)^2^+4.2821P] where P=3D(Fo^2^+2Fc^2^)/3='
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1692
_refine_ls_wR_factor_obs         0.1255
_reflns_number_observed          3752
_reflns_number_total             6611
_reflns_observed_criterion       >2sigma(I)
_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:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0812P)^2^+4.2821P] where
P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0812P)^2^+4.2821P] where
P=3D(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 21/n'
_cod_database_code               4000277