A Slow Leak Synthetic Route to Organically Templated Gallium Sulfates
Kaufman, Elizabeth A.; Zeller, Matthias; Norquist, Alexander J.; Crystal Growth & Design 10 (2010) 4656–; doi:10.1021/cg1009412

data_4502064
_publ_section_title
;
 A Slow Leak Synthetic Route to Organically Templated Gallium Sulfates
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4656
_journal_paper_doi               10.1021/cg1009412
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C2 H13 Ga1 N2 O10 S2'
_chemical_formula_sum            'C2 H13 Ga N2 O10 S2'
_chemical_formula_weight         358.98
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.213(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7909(19)
_cell_length_b                   10.266(3)
_cell_length_c                   15.002(4)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9624
_cell_measurement_theta_min      2.4045
_cell_volume                     1045.1(5)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'Bruker AXS Smart Apex CCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9478
_diffrn_reflns_theta_full        29.664
_diffrn_reflns_theta_max         31.558
_diffrn_reflns_theta_min         2.405
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.085
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.22
_refine_ls_extinction_coef       51(11)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +17.28P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2012
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1470
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2113
_reflns_number_total             3250
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.56
_oxford_diffrn_Wilson_scale      4.15
_oxford_refine_ls_r_factor_ref   0.0626
_oxford_refine_ls_scale          0.512(3)
_oxford_reflns_number_all        3241
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg1009412_si_001.cif
_cod_data_source_block           '[C~2~H~10~N~2~][Ga(OH)(SO~4~)~2~].H~2~O_Cmp-2'
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C2 H13 Ga1 N2 O10 S2'
_cod_database_code               4502064