Study of the [CaM(C3H2O4)2(H2O)4]·nH2O [M = Mn, Fe or Co (n = 0) and Ni (n = 2)] systems: synthesis, structure, spectroscopic and magnetic properties
de Muro, Izaskun Gil; Insausti, Maite; Lezama, Luis; Urtiaga, M. Karmele; Arriortua, M. Isabel; Rojo, Teófilo; Journal of the Chemical Society, Dalton Transactions  (2000) 3360–; doi:10.1039/b005661h

data_7010069
_publ_section_title
;
 Study of the [CaM(C3H2O4)2(H2O)4]&#x00B7;nH2O [M&#x2005;=&#x2005;Mn,
 Fe or Co (n&#x2005;=&#x2005;0) and Ni (n&#x2005;=&#x2005;2)] systems:
 synthesis, structure, spectroscopic and magnetic properties
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3360
_journal_paper_doi               10.1039/b005661h
_journal_year                    2000
_chemical_formula_sum            'C6 H12 Ca Mn O12'
_chemical_formula_weight         371.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.086(2)
_cell_length_b                   7.4880(10)
_cell_length_c                   13.273(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1228.2(4)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'Xtal 3.2 (Hall, Flack & Stewart, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1794
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.556
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_F_000             756
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_obs          0.0269
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0851
_refine_ls_wR_factor_obs         0.0633
_reflns_number_observed          1437
_reflns_number_total             1794
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005661h.txt
_cod_data_source_block           camn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0377P)^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^)+(0.0377P)^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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7010069