Syntheses, crystal structures and spectroscopic properties of cyano-bridged two-dimensional coordination polymers with 3-methylpyridazine
Gör, Kansu; Kürkçüoğlu, Güneş Süheyla; Yeşilel, Okan Zafer; Büyükgüngör, Orhan; Inorganica Chimica Acta 414 (2014) 15–20; doi:10.1016/j.ica.2014.01.023

data_1513888
_publ_contact_author_address
;
Department of Physics,
Faculty of Arts and Sciences,
Eskisehir Osmangazi University,
26480 Eskisehir, Turkey
;
_publ_contact_author_email       gkurkcuo@ogu.edu.tr
_publ_contact_author_fax         '+90 2222397850'
_publ_contact_author_name        'Dr Gunes Suheyla Kurkcuoglu'
_publ_contact_author_phone       '+90 2222393750'
_publ_section_title
;
 Syntheses, crystal structures and spectroscopic properties of
 cyano-bridged two-dimensional coordination polymers with
 3-methylpyridazine
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              15
_journal_page_last               20
_journal_paper_doi               10.1016/j.ica.2014.01.023
_journal_volume                  414
_journal_year                    2014
_chemical_formula_sum            'C14 H12 Cd N8 Pd'
_chemical_formula_weight         511.12
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.692(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8405(13)
_cell_length_b                   7.8819(6)
_cell_length_c                   6.8858(6)
_cell_measurement_reflns_used    17953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.86
_cell_volume                     903.49(13)
_computing_cell_refinement       STOE_X-AREA
_computing_data_collection       STOE_X-AREA
_computing_data_reduction        STOE_X-RED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  STOE_IPDS2
_diffrn_measurement_method       rotation_method
_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  0.1082
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6794
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.4167
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0170
_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^)+(0.0106P)^2^+0.8603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                892
_reflns_number_total             1010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gunesk48.cif
_cod_data_source_block           gunesk48
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_authot_phone' replaced with
'_publ_contact_author_phone' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1513888