A new one-dimensional ferromagnet based on copper(ii) and hexacyanochromate(iii), with a rope-ladder chain structure
Salah El Fallah, M.; Ribas, Joan; Solans, Xavier; Font-Bardia, Mercé; New Journal of Chemistry 27 (2003) 895–; doi:10.1039/b211276k

data_7050509
_publ_section_title
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 A new one-dimensional ferromagnet based on copper(ii) and
 hexacyanochromate(iii), with a rope-ladder chain structure
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              895
_journal_paper_doi               10.1039/b211276k
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C42 H80 Cr2 Cu3 N24 O4'
_chemical_formula_weight         1279.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.389(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.945(3)
_cell_length_b                   33.559(8)
_cell_length_c                   9.959(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2971(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.470
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1334
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                1544
_reflns_number_total             8540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211276k.txt
_cod_data_source_block           salgc52a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0000P] 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^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7050509