Observation of Dominant Ferromagnetic Interaction in Fumarate-Bridged 1-D Polymer of Cu(II)
Partha Sarathi Mukherjee; Tapas Kumar Maji; Golam Mostafa; Joan Ribas; Mohamed Salah El Fallah; Nirmalendu Ray Chaudhuri; Inorganic Chemistry 40 (2001) 928–931; doi:10.1021/ic000949m

data_4319315
_publ_section_title
;
 Observation of Dominant Ferromagnetic Interaction in Fumarate-Bridged 1-D
 Polymer of Cu(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              928
_journal_page_last               931
_journal_paper_doi               10.1021/ic000949m
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         '(C4 H8 Cu N2 O4), (H2 O)'
_chemical_formula_structural     '(C4 H8 Cu N2 O4),(H2 O)'
_chemical_formula_sum            'C16 H40 Cu4 N8 O20'
_chemical_formula_weight         918.76
_chemical_name_systematic
;

 ?

;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.955(5)
_cell_length_b                   7.330(3)
_cell_length_c                   8.927(2)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     891.9(5)
_computing_cell_refinement       'SHELXTL PLUS'
_computing_data_collection       'SHELXTL PLUS'
_computing_data_reduction        'SHELXTL PLUS'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Nicolet R3m/v'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            899
_diffrn_reflns_reduction_process
;

 ?

;
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.34
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  .267
_exptl_absorpt_correction_T_min  .222
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       paralleopiped
_exptl_crystal_F_000             468
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    none
_refine_ls_number_parameters     77
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                731
_reflns_number_total             853
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            ic000949m.cif
_cod_data_source_block           Catena[(mu-fumarato)-diamine_copper(II)hydrate]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4319315