Crystal structure of diaqua(1,10-phenanthroline)-(N-tosylalaninato)-(formato)cobalt(II), Co(H2O)2(C12H8N2)(C10H12O4NS)(CHO2)
Chun-Hua Zhang; Xiong-Wen Tan; Jin-Sheng Xu; Dai-Zhi Kuang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 321–; doi:

data_8102684
_publ_section_title
;
 Crystal structure of
 diaqua(1,10-phenanthroline)-(N-tosylalaninato)-(formato)cobalt(II),
 Co(H2O)2(C12H8N2)(C10H12O4NS)(CHO2)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              321
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C23 H25 Co N3 O8 S'
_chemical_formula_weight         562.45
_chemical_name_systematic
; 
biaqua(1,10-phenanthroline)
(N-tosyl-alaninato)(formate)cobalt(II), 
Co(C~12~H~8~N~2~)(C~10~H~12~O~4~NS)(CHO~2~)(H~2~O)~2~ 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.750(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.944(2)
_cell_length_b                   9.9292(11)
_cell_length_c                   10.8029(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2565.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14312
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+0.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                3659
_reflns_number_total             5018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2947.cff
_cod_data_source_block           a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2565.3(5)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               8102684