Tuning the structural motif by tuning the countercation size: from double salts to a 1-D coordination polymer
Galloway, Kyle W.; Parkin, Andrew; Harte, Suzanne M.; Ferguson, Alan; Murrie, Mark; CrystEngComm 8 (2006) 346–; doi:10.1039/b600447d

data_7203268
_publ_section_title
;
 Tuning the structural motif by tuning the countercation size: from
 double salts to a 1-D coordination polymer
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              346
_journal_paper_doi               10.1039/b600447d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C16 H60 Co1 N2 O18 S2'
_chemical_formula_sum            'C16 H60 Co N2 O18 S2'
_chemical_formula_weight         691.72
_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
_audit_creation_date             05-10-26
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 101.867(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9495(2)
_cell_length_b                   16.0265(5)
_cell_length_c                   14.7693(5)
_cell_measurement_reflns_used    11646
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     1609.79(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius (1997-2001). COLLECT.'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23078
_diffrn_reflns_theta_full        27.873
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         1.897
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8407
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000323
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + 0.00 + 0.00P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0849
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2408
_reflns_number_total             3812
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   1.13
_oxford_diffrn_Wilson_scale      90.23
_oxford_refine_ls_scale          0.2739(2)
_oxford_structure_analysis_title 'ap81 in P 21/n'
_cod_data_source_file            b600447d.txt
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C16 H60 Co1 N2 O18 S2'
_cod_database_code               7203268