Thermally Induced Interconversions of Metal-Pyrimidine-4,6-dicarboxylate Polymers: A Structural, Spectroscopic, and Magnetic Study
Norberto Masciocchi; Simona Galli; Giulia Tagliabue; Angelo Sironi; Oscar Castillo; Antonio Luque; Garikoitz Beobide; Wenguo Wang; M. Angustias Romero; Elisa Barea; Jorge A. R. Navarro; Inorganic Chemistry 48 (2009) 3087–3094; doi:10.1021/ic802365w

data_4301863
_publ_contact_author_address
;
Dipartimento di Scienze Chimiche e Ambientali
Universit\'a degli Studi dell'Insubria
Via Valleggio, 11
22100 Como - Italy
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_publ_contact_author_email       simona.galli@uninsubria.it
_publ_contact_author_fax         +39-031-326237
_publ_contact_author_name        'Simona Galli'
_publ_contact_author_phone       +39-031-326230
_publ_section_title
;
Thermally Induced Interconversions of Metal-Pyrimidine-4,6-dicarboxylate
Polymers: A Structural, Spectroscopic, and Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3087
_journal_page_last               3094
_journal_paper_doi               10.1021/ic802365w
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C6 H8 Ni N2 O7'
_chemical_formula_sum            'C6 H8 N2 Ni O7'
_chemical_formula_weight         278.83
_chemical_name_systematic
;
catena-(pyrimidine-4,6-dicarboxylate)-nickel(ii) trisaquo
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.4907(65)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.16618(91)
_cell_length_b                   12.0359(12)
_cell_length_c                   10.5854(14)
_cell_measurement_temperature    298(2)
_cell_volume                     907.15(19)
_computing_cell_refinement       TOPAS-R
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Linear PSD Bruker AXS Lynxeye'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.43
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             568
_pd_char_colour                  'cyan blue'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     'March-Dollase formulation'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.045
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.070
_pd_spec_mounting
;
packed powder pellet 
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              20
_pd_spec_size_thick              0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   10.91
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic802365w_si_003.cif
_cod_data_source_block           '[Ni(pmdc)(H2O)2](H2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C6 H8 Ni N2 O7'
_cod_database_code               4301863