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_7702614
_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_analytical     'C14 H10 Cl4 Cu2 N4'
_chemical_formula_structural     '[Cu (C14 H10 N4) Cl4]n'
_chemical_formula_sum            'C14 H10 Cl4 Cu2 N4'
_chemical_formula_weight         503.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.876(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1964(3)
_cell_length_b                   15.0813(8)
_cell_length_c                   7.2346(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1657.15(13)
_computing_cell_refinement       'SAINT, version 5.00'
_computing_data_collection       'SMART, version 5.054'
_computing_data_reduction        'SAINT, version 5.00'
_computing_molecular_graphics    'XP, version 4.3, 1992'
_computing_publication_material  'CIFTAB, Sheldrick, 1993'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2K SMART CCD'
_diffrn_measurement_method       \w
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11809
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number
'50 first frames remeasured at end of data collection'
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'ratio of min to max absorption 0.813466'
_exptl_absorpt_correction_type   'semiempirical, SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.524
_refine_diff_density_rms         '0.128 #===END'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.437
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_obs          0.0445
_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^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         0.0676
_reflns_number_observed          2258
_reflns_number_total             3630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103588f.txt
_cod_data_source_block           cudppclpoly
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.0000P] 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^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 / c'
_cod_database_code               7702614