Structural relationship of two coordination polymers of Cu(i) with the ligand ethanediyl bis(isonicotinate)Electronic supplementary information (ESI) available: Selected crystal data, views of 2, and colour pictures of Fig. 3c and d. See http://www.rsc.org/suppdata/ce/b3/b309410c/
Robin, Adeline Y.; Fromm, Katharina M.; Goesmann, Helmut; Bernardinelli, G�rald; CrystEngComm 5 (2003) 405–; doi:10.1039/b309410c

data_7216304
_publ_section_title
;
 Structural relationship of two coordination polymers of Cu(i) with the
 ligand ethanediyl bis(isonicotinate)Electronic supplementary information
 (ESI) available: Selected crystal data, views of 2, and colour pictures
 of Fig. 3c and d. See http://www.rsc.org/suppdata/ce/b3/b309410c/
;
_journal_issue                   71
_journal_name_full               CrystEngComm
_journal_page_first              405
_journal_paper_doi               10.1039/b309410c
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '[Cu2Cl2(C14H12N2O4)2].C4H8O'
_chemical_formula_sum            'C32 H32 Cl2 Cu2 N4 O9'
_chemical_formula_weight         814.60
_chemical_name_systematic
;
?
;
_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                112.339(17)
_cell_angle_beta                 96.728(17)
_cell_angle_gamma                102.930(18)
_cell_formula_units_Z            1
_cell_length_a                   6.9874(10)
_cell_length_b                   11.7096(19)
_cell_length_c                   11.8247(17)
_cell_measurement_temperature    293(2)
_cell_volume                     850.0(3)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    Schakal
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Omega scan'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7365
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2161
_reflns_number_total             3106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309410c.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        850.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216304