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_4502063
_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 O13 S3'
_chemical_formula_sum            'C2 H13 Ga N2 O13 S3'
_chemical_formula_weight         439.05
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.8575(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7191(12)
_cell_length_b                   14.2877(16)
_cell_length_c                   8.5415(10)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.3930
_cell_measurement_theta_min      2.4624
_cell_volume                     1237.9(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.930
_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  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2001
_diffrn_reflns_theta_full        29.683
_diffrn_reflns_theta_max         31.577
_diffrn_reflns_theta_min         2.462
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.808
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   APEX2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8586
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0002593
_refine_ls_shift/su_mean         0.1221803
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 63.7 99.1 54.0 15.3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0972
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0961
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1831
_reflns_number_total             1935
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.54
_oxford_diffrn_Wilson_scale      5.96
_oxford_refine_ls_r_factor_ref   0.0287
_oxford_refine_ls_scale          0.3841(7)
_oxford_reflns_number_all        1929
_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~][H~3~O][Ga(SO~4~)~3~]_Cmp-1'
_cod_depositor_comments
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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      'C 1 2/c 1 '
_cod_original_formula_sum        'C2 H13 Ga1 N2 O13 S3'
_cod_database_code               4502063