<i>catena</i>-Poly[[[pyrazino[2,3-<i>f</i>][1,10]phenanthroline]zinc(II)]-μ~4~-fumarato-μ~2~-fumarato]
Guang-Bo Che; Bo Liu; Acta Crystallographica Section E 62 (2006) m2036–m2038; doi:10.1107/S1600536806029643

data_2210158
_publ_section_title
<i>catena</i>-Poly[[[pyrazino[2,3-<i>f</i>][1,10]phenanthroline]zinc(II)]-\m~4~-fumarato-\m~2~-fumarato]
_journal_coeditor_code           CI2127
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2036
_journal_page_last               m2038
_journal_paper_doi               10.1107/S1600536806029643
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C4 H2 O4) (C14 H8 N4)]'
_chemical_formula_moiety         'C18 H10 N4 O4 Zn'
_chemical_formula_sum            'C18 H10 N4 O4 Zn'
_chemical_formula_weight         411.67
_chemical_name_systematic
;
catena-Poly[[pyrazino[2,3-f][1,10]phenanthroline]zinc(II)]-
\m~4~-fumarato-\m~2~-fumarato]
;
_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                105.08(3)
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                94.15(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8613(14)
_cell_length_b                   8.3961(17)
_cell_length_c                   14.610(3)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      3.01
_cell_volume                     797.8(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         2.93
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0649
_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^)+(0.0346P)^2^+1.1513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2651
_reflns_number_total             3472
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2127.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210158
_cod_database_fobs_code          2210158