<i>catena</i>-Poly[[[di-μ-chloro-bis[(5-nitro-1,10-phenanthroline)copper(II)]]-μ-terephthalato] bis(<i>N,N</i>'-dimethylformamide)]
Xiao, Hong-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 59 (2003) m964–m966; doi:10.1107/S1600536803021445

data_2202712
_publ_section_title
;<i>catena</i>-Poly[[[di-\m-chloro-bis[(5-nitro-1,10-phenanthroline)copper(II)]]-\m-terephthalato]
 bis(<i>N,N</i>'-dimethylformamide)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m964
_journal_page_last               m966
_journal_paper_doi               10.1107/S1600536803021445
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu2 Cl2 (C8 H4 O4) (C12 H7 N3 O2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C32 H18 Cl2 Cu2 N6 O8, 2C3 H7 N O'
_chemical_formula_sum            'C36 H32 Cl2 Cu2 N8 O10'
_chemical_formula_weight         958.7
_chemical_name_systematic
;
catena-Poly[[[di-\m-chloro-bis[(5-nitro-1,10-phenanthroline)copper(II)]]-
\m-terephthalato] bis(N,N'-dimethylformamide)]
;
_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                106.223(2)
_cell_angle_beta                 93.856(2)
_cell_angle_gamma                116.698(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4185(11)
_cell_length_b                   10.2030(12)
_cell_length_c                   12.3617(15)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.330
_cell_measurement_theta_min      4.765
_cell_volume                     993.0(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5614
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0588P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                3093
_reflns_number_total             4022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6116.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               2202712
_cod_database_fobs_code          2202712