Solid state polymerization causing transition to a ferromagnetic state. Crystal structures and magnetic properties of [Cu2(dpp)(H2O)(dmso)Cl4]·dmso and [Cu2(dpp)Cl4]n (dpp = 2,3-bis(2-pyridyl)pyrazine)
Grove, Hilde; Sletten, Jorunn; Julve, Miguel; Lloret, Francesc; Journal of the Chemical Society, Dalton Transactions  (2001) 2487–; doi:10.1039/b103588f

data_7702613
_publ_contact_author
;Prof Jorunn Sletten
Department of Chemistry
University of Bergen
Allegaten 41
N-5007 Bergen
NORWAY
;
_publ_section_title
;
 Solid state polymerization causing transition to a ferromagnetic state.
 Crystal structures and magnetic properties of
 [Cu2(dpp)(H2O)(dmso)Cl4]&#x00B7;dmso and [Cu2(dpp)Cl4]n
 (dpp&#x00A0;=&#x00A0;2,3-bis(2-pyridyl)pyrazine)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2487
_journal_paper_doi               10.1039/b103588f
_journal_year                    2001
_chemical_compound_source        'synthesized by H. Grove'
_chemical_formula_structural
'[Cu2 (C14 H10 N4) (H2 O) (C2 H6 O S) Cl4]. (C2 H6 O S)'
_chemical_formula_sum            'C18 H24 Cl4 Cu2 N4 O3 S2'
_chemical_formula_weight         677.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
'geom for H bound to C, difmap for H bound to O'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.639(12)
_cell_angle_beta                 73.372(11)
_cell_angle_gamma                66.079(13)
_cell_formula_units_Z            2
_cell_length_a                   10.434(2)
_cell_length_b                   11.215(2)
_cell_length_c                   12.8942(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1311.2(4)
_computing_cell_refinement       'EXPRESS CAD4 program'
_computing_data_collection       'EXPRESS CAD4 program'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega/2theta 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8258
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  '10800 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.81027
_exptl_absorpt_correction_T_min  0.71361
_exptl_absorpt_correction_type   'empirical, based on psi-scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.413
_refine_diff_density_rms         '0.074 #===END'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment
'riding model, for dmso idealised rotating CH3-group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_obs          0.0353
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.2060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          4869
_reflns_number_total             6001
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103588f.txt
_cod_data_source_block           cudppcl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.2060P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.2060P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1311.1(3)
_cod_database_code               7702613