A Cationic Metal–Organic Solid Solution Based on Co(II) and Zn(II) for Chromate Trapping
Fei, Honghan; Han, Cari S.; Robins, Jeremy C.; Oliver, Scott R. J.; Chemistry of Materials 25 (2013) 647–; doi:10.1021/cm302585r

data_4001754
_publ_section_title
;
 A Cationic Metal--Organic Solid Solution Based on Co(II) and Zn(II) for
 Chromate Trapping
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              647
_journal_paper_doi               10.1021/cm302585r
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C22 H36 Co N4 O14 S2'
_chemical_formula_weight         703.60
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.385(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.751(2)
_cell_length_b                   6.8398(12)
_cell_length_c                   18.669(3)
_cell_measurement_reflns_used    2902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.347
_cell_measurement_theta_min      4.383
_cell_volume                     1493.9(4)
_computing_cell_refinement       'Bruker SAINT v7.33A'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.33A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-scans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3552
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.347
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.3088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                2648
_reflns_number_total             3552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm302585r_si_002.cif
_cod_data_source_block           xsc09031
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4001754