Crystal structure of aqua-bis{(1,10-phenanthroline)-[(E)-5-bromo-2-oxidobenzylideneamino]ethanesulfonato}dinickel(II) — ethanol (1:1), Ni2(H2O)(C12H8N2)2(C9H10BrNO5S)2 · C2H5OH
Xianming Chen; Shuhua Zhang; Chengmin Ge; Guangzhao Li; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 443–; doi:

data_8102472
_publ_section_title
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 Crystal structure of
 aqua-bis{(1,10-phenanthroline)-[(E)-5-bromo-2-oxidobenzylideneamino]ethanesulfonato}dinickel(II)
 --- ethanol (1:1), Ni2(H2O)(C12H8N2)2(C9H10BrNO5S)2 &#x00B7; C2H5OH
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              443
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         '2(C21 H18 Br N3 Ni O5 S), C2 H6 O, H2 O '
_chemical_formula_sum            'C44 H44 Br2 N6 Ni2 O12 S2'
_chemical_formula_weight         1190.21
_chemical_name_systematic
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aqua{2-[(<i>E</i>)-5-bromo-2-oxidobenzylidene-
amino]ethanesulfonato}(1,10-phenanthroline)-nickel(II) ethanol solvate,
;
_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                113.374(3)
_cell_angle_beta                 99.362(2)
_cell_angle_gamma                91.253(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5359(15)
_cell_length_b                   14.0612(17)
_cell_length_c                   15.2782(19)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.504
_cell_measurement_theta_min      2.319
_cell_volume                     2621.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13693
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+2.1990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                5759
_reflns_number_total             9241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2656.cff
_cod_data_source_block           698155
_cod_depositor_comments
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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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     'P -1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102472