Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study
Kenfack Tsobnang, Patrice; Wenger, Emmanuel; Biache, Coralie; Lambi Ngolui, John; Ponou, Siméon; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section B 70 (2014) 900–902; doi:10.1107/S2052520614019921

data_2105965
_publ_section_title
;
 Two-dimensionally stacked heterometallic layers hosting a discrete chair
 dodecameric ring of water clusters: synthesis and structural study
;
_journal_coeditor_code           RY5062
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              900
_journal_page_last               902
_journal_paper_doi               10.1107/S2052520614019921
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         Co(C6H8N2)3Cr(C2O4)3.6H2O
_chemical_formula_sum            'C24 H36 Co Cr N6 O18'
_chemical_formula_weight         807.52
_chemical_name_common            Catena-{Co(amp)3Cr(ox)3.6H2O}
_chemical_name_systematic
;
Catena-{Co(amp)3Cr(ox)3.6H2O}
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 99.357(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1923(8)
_cell_length_b                   18.0299(10)
_cell_length_c                   14.1801(9)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.64
_cell_measurement_theta_min      2.26
_cell_volume                     3327.9(3)
_computing_cell_refinement       'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_data_reduction        'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_molecular_graphics    'DIAMOND for Windows (Klaus, 2004)'
_computing_publication_material  'enCIFer 1.3 (Allen et al., 2004))'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'D8 Venture Photon, Bruker AXS'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.64
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
APEX2 v2013.4-1 (Bruker AXS, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10353
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                8042
_reflns_number_total             10353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5062sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_database_code               2105965