[Cr(dmbipy)(ox)2]−: a new bis-oxalato building block for metal assembling. Crystal structures and magnetic properties of XPh4[Cr(dmbipy)(ox)2]·5H2O (X = P and As), {Ba(H2O)2[Cr(dmbipy)(ox)2]2}n·17/2nH2O and {Ag(H2O)[Cr(dmbipy)(ox)2]}n·3nH2O
Viciano-Chumillas, Marta; Marino, Nadia; Sorribes, Iván; Vicent, Cristian; Lloret, Francesc; Julve, Miguel; CrystEngComm 12 (2010) 122–; doi:10.1039/b914419f

data_7211775
_publ_section_title
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 [Cr(dmbipy)(ox)2]&#x2212;: a new bis-oxalato building block for metal
 assembling. Crystal structures and magnetic properties of
 XPh4[Cr(dmbipy)(ox)2]&#x00B7;5H2O (X = P and As),
 {Ba(H2O)2[Cr(dmbipy)(ox)2]2}n&#x00B7;17/2nH2O and
 {Ag(H2O)[Cr(dmbipy)(ox)2]}n&#x00B7;3nH2O
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              122
_journal_paper_doi               10.1039/b914419f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C64 H90 Ba2 Cr4 N8 O53'
_chemical_formula_weight         2302.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 98.736(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.493(8)
_cell_length_b                   9.687(4)
_cell_length_c                   24.200(9)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.71
_cell_volume                     4517(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30406
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+2.8882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                6085
_reflns_number_total             10393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914419f.txt
_cod_data_source_block           compound3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7211775