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_7010068
_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            'C3 H8 Ca0.5 Ni0.5 O7'
_chemical_formula_weight         205.49
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.921(2)
_cell_length_b                   11.935(2)
_cell_length_c                   13.274(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1413.3(7)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4033
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.85
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.810
_exptl_crystal_F_000             848
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.389
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1498
_reflns_number_observed          1166
_reflns_number_total             2062
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005661h.txt
_cod_data_source_block           cani
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_formula_sum        'C3 H8 Ca0.50 Ni0.50 O7'
_cod_database_code               7010068