Synthesis, Structural and Spectroscopic Properties of Two New Ethylenediamine-Templated Gallophosphate-Oxalate Layered Materials
Maja Mrak; Uwe Kolitsch; Christian Lengauer; Venčeslav Kaučič; Ekkehart Tillmanns; Inorganic Chemistry 42 (2003) 598–604; doi:10.1021/ic025663r

data_4312938
_publ_contact_author_address
; 
Maja Mrak
National Institute of Chemistry 
Hajdrihova 19 
SI-1000 Ljubljana 
Slovenia
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_publ_contact_author_email       maja.mrak@ki.si
_publ_contact_author_fax         '++386 1 425 92 44'
_publ_contact_author_name        'Maja Mrak'
_publ_contact_author_phone       '++386 1 476 02 00'
_publ_section_title
;
 Synthesis, Structural and Spectroscopic Properties of Two New
 Ethylenediamine-Templated Gallophosphate-Oxalate Layered Materials
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1021/ic025663r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H19 Ga2 N3 O20 P3'
_chemical_formula_weight         697.60
_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                115.120(10)
_cell_angle_beta                 90.070(10)
_cell_angle_gamma                111.230(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7300(10)
_cell_length_b                   11.5750(10)
_cell_length_c                   11.6960(10)
_cell_measurement_temperature    293(2)
_cell_volume                     980.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7350
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0056(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0600P)^2^+3.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                2452
_reflns_number_total             4000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025663r_s1_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        980.52(16)
_cod_database_code               4312938