One-Dimensional Cobalt Diphosphonates Exhibiting Weak Ferromagnetism and Field-Induced Magnetic Transitions
Li-Min Zheng; Song Gao; Ping Yin; Xin-Quan Xin; Inorganic Chemistry 43 (2004) 2151–2156; doi:10.1021/ic034614r

data_4310699
_publ_section_title
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 One-Dimensional Cobalt Diphosphonates Exhibiting Weak Ferromagnetism and
 Field-Induced Magnetic Transitions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2151
_journal_page_last               2156
_journal_paper_doi               10.1021/ic034614r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C9 H30 Co2 N2 O16 P4'
_chemical_formula_weight         664.09
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.797(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4757(7)
_cell_length_b                   12.7740(16)
_cell_length_c                   15.794(2)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.61
_cell_volume                     1091.7(2)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       CCD
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5953
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.90392
_exptl_absorpt_correction_T_min  0.79601
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Purple red'
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+2.1256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1851
_reflns_number_total             2142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034614rsi20040115_034237_2.cif
_cod_data_source_block           '[NH3(CH2)5NH3]Co2(hedpH)2.2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4310699