Crystal structure of catena-tetraaqua-1k2O,2k2O-bis[m3-5-(isonicotinamido)isophthalato-1k4O,O':O'',O''',2kN]- bis[m3-5-(isonicotinamido)isophthalato-1k3O,O':O'',2kO''']cobalt(II)disamarium(III) tetrahydrate, CoSm2(C14H8N2O5)4(H2O)4 · 4H2O
Chun-Hua Zhang; Xiong-Wen Tan; Man-Sheng Chen; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 211–; doi:

data_8103341
_publ_section_title
;
 Crystal structure of
 catena-tetraaqua-1k2O,2k2O-bis[m3-5-(isonicotinamido)isophthalato-1k4O,O':O'',O''',2kN]-
 bis[m3-5-(isonicotinamido)isophthalato-1k3O,O':O'',2kO''']cobalt(II)disamarium(III)
 tetrahydrate, CoSm2(C14H8N2O5)4(H2O)4 &#x00B7; 4H2O
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C56 H48 Co N8 O28 Sm2'
_chemical_formula_weight         1640.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                79.153(2)
_cell_angle_beta                 78.796(4)
_cell_angle_gamma                86.392(2)
_cell_formula_units_Z            1
_cell_length_a                   10.122(5)
_cell_length_b                   10.806(4)
_cell_length_c                   13.723(5)
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.31
_cell_volume                     1445.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7276
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.566
_refine_diff_density_min         -3.472
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4604
_reflns_number_total             5020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3684.cff
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               8103341