<i>catena</i>-Poly[[bis(5-chloro-2-nitrobenzoato)copper(II)]-bis(μ-5-chloro-2-nitrobenzoato)]
Lim, Eng Khoon; Teoh, Siang Guan; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) m211–m212; doi:10.1107/S1600536809001895

data_2220736
_publ_section_title
<i>catena</i>-Poly[[bis(5-chloro-2-nitrobenzoato)copper(II)]-bis(\m-5-chloro-2-nitrobenzoato)]
_journal_coeditor_code           CI2748
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_page_last               m212
_journal_paper_doi               10.1107/S1600536809001895
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C7 H3 Cl N O4)4]'
_chemical_formula_moiety         'C28 H12 Cl4 Cu2 N4 O16'
_chemical_formula_sum            'C28 H12 Cl4 Cu2 N4 O16'
_chemical_formula_weight         929.30
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(5-chloro-2-nitrobenzoato)copper(II)]-bis(\m-5-chloro-
2-nitrobenzoato)]
;
_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                84.539(2)
_cell_angle_beta                 85.5530(10)
_cell_angle_gamma                85.610(2)
_cell_formula_units_Z            1
_cell_length_a                   5.03530(10)
_cell_length_b                   11.8001(3)
_cell_length_c                   13.8595(3)
_cell_measurement_reflns_used    4198
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.53
_cell_measurement_theta_min      2.38
_cell_volume                     815.30(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11613
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0656P)^2^+0.3146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3994
_reflns_number_total             4656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2748.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               2220736
_cod_database_fobs_code          2220736