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_7216305
_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         C14H12N2O4
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.047(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9688(11)
_cell_length_b                   10.6469(14)
_cell_length_c                   8.8115(14)
_cell_measurement_temperature    293(2)
_cell_volume                     617.99(17)
_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 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6383
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                919
_reflns_number_total             1393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309410c.txt
_cod_data_source_block           LigandL,1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        617.99(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216305