Co3(SO4)3(OH)2[enH2]: A NewS= 3/2 Kagome-Type Layered Sulfate with a Unique Connectivity
Powell, Anthony V.; Leyva-Bailen, Patricia; Vaqueiro, Paz; Sanchez, Rodolfo D.; Chemistry of Materials 21 (2009) 4102–; doi:10.1021/cm901765n

data_4001055
_publ_section_title
;
 Co3(SO4)3(OH)2[enH2]: A NewS= 3/2 Kagome-Type Layered Sulfate with a
 Unique Connectivity
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4102
_journal_paper_doi               10.1021/cm901765n
_journal_volume                  21
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C2 H12 Co3 N2 O14 S3'
_chemical_formula_sum            'C2 H12 Co3 N2 O14 S3'
_chemical_formula_weight         561.12
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-04-08
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 93.1680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.6795(3)
_cell_length_b                   19.9926(6)
_cell_length_c                   8.9249(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2080.81(11)
_computing_cell_refinement
; 
 Bruker X8 Apex 2 software 
;
_computing_data_collection
; 
 Bruker X8 Apex 2 software 
;
_computing_data_reduction
; 
 Bruker X8 Apex 2 software 
;
_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., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
; 
Bruker X8 Apex 2
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14191
_diffrn_reflns_theta_full        25.396
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_min         2.022
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  0.1955
_exptl_absorpt_correction_T_min  0.0864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_description       plate
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.06
_refine_ls_abs_structure_details 'Flack, 2331 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.226(7)
_refine_ls_extinction_coef       213(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0646
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001464
_refine_ls_structure_factor_coef F
_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: 
 0.655 0.355 0.441 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0258
_refine_ls_wR_factor_gt          0.0255
_refine_ls_wR_factor_ref         0.0255
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                5337
_reflns_number_total             5545
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.67
_oxford_diffrn_Wilson_scale      28.59
_oxford_refine_ls_scale          0.2121(2)
_oxford_structure_analysis_title 'monoCm in Cm'
_cod_data_source_file            cm901765n_si_002.cif
_cod_data_source_block           CRYSTALS_cif
_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      'C 1 m 1 '
_cod_database_code               4001055