Infinite hydrogen-bonded chains in tris(1,10-phenanthroline)zinc(II) nitrate bis(glutaric acid) dihydrate
Aghabozorg, Hossein; Bahar Nakhjavan; Fatemeh Zabihi; Ramezanipour, Farshid; Aghabozorg, Hamid Reza; Acta Crystallographica Section E 61 (2005) m2664–m2666; doi:10.1107/S1600536805037633

data_2207476
_publ_section_title
;
 Infinite hydrogen-bonded chains in tris(1,10-phenanthroline)zinc(II)
 nitrate bis(glutaric acid) dihydrate
;
_journal_coeditor_code           CF6474
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2664
_journal_page_last               m2666
_journal_paper_doi               10.1107/S1600536805037633
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C12 H8 N2)3] (N O3)2, 2C5 H8 O4, 2H2 O'
_chemical_formula_moiety         'C36 H24 N6 Zn 2+, 2N O3 -, 2C5 H8 O4, 2H2 O'
_chemical_formula_sum            'C46 H44 N8 O16 Zn'
_chemical_formula_weight         1030.28
_chemical_name_systematic
;
tris(1,10-phenanthroline)zinc(II) nitrate bis(glutaric acid) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.351(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.923(4)
_cell_length_b                   14.532(3)
_cell_length_c                   14.820(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     4700.9(16)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989)'
_computing_data_reduction        P3/PC
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5202
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0363
_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^)+(0.004P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3736
_reflns_number_total             5067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6474.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        4700.9(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207476
_cod_database_fobs_code          2207476