Layer structural bimetallic metamagnets obtained from the aggregation of Ru2(CO3)43− and Co2+ in existence of halogen
Liu, Bin; Jia, Yan-Yan; Jin, Jin; Liu, Xue-Mei; Xue, Gang-Lin; CrystEngComm 15 (2013) 4280–; doi:10.1039/c3ce00071k

data_7210054
_publ_section_title
;
 Layer structural bimetallic metamagnets obtained from the aggregation of
 Ru2(CO3)43&#x2212; and Co2+ in existence of halogen
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4280
_journal_paper_doi               10.1039/c3ce00071k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C4 H17 Cl1 Co2 O21 Ru2), 15(H2 O)'
_chemical_formula_sum            'C8 H64 Cl2 Co4 O57 Ru4'
_chemical_formula_weight         1783.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.62(3)
_cell_angle_beta                 97.63(3)
_cell_angle_gamma                104.75(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9442(18)
_cell_length_b                   9.2624(19)
_cell_length_c                   16.481(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1299.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11110
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  0.6953
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.458
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+14.0241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                3939
_reflns_number_total             4594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00071k.txt
_cod_data_source_block           coru
_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_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210054