Crystal structure of aqua(1H-imidazol)-(μ3-5-isonicotinamidoisophthalato-κ2O1,O3-κ1N1)iron(II) monohydrate, Fe(H2O)(C3H4N2)(C14H8N2O5) · H2O
Man-Sheng Chen; Yi-Fang Deng; Dai-Zhi Kuang; Chun-Hua Zhang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 25–; doi:

data_8103119
_publ_section_title
;
 Crystal structure of
 aqua(1H-imidazol)-(\m3-5-isonicotinamidoisophthalato-\k2O1,O3-\k1N1)iron(II)
 monohydrate, Fe(H2O)(C3H4N2)(C14H8N2O5) &#x00B7; H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              25
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C17 H16 Fe N4 O7'
_chemical_formula_weight         444.19
_chemical_name_systematic
; 
[[Aqua(1H-imidazol)
(\m~3~-5-isonicotinamidoisophthalato-\k^2^O^1^,O^3^-\k^1^N^1^)
iron(II)]monohydrate] 
;
_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                 102.001(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.696(5)
_cell_length_b                   17.961(12)
_cell_length_c                   12.778(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1728(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8698
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2581
_reflns_number_total             3113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3330.cff
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               8103119