Poly[methylammonium tris(μ~2~-formato-κ^2^<i>O</i>:<i>O</i>')cobalt(II)]
Boča, Miroslav; Ingrid Svoboda; Franz Renz; Hartmut Fuess; Acta Crystallographica Section C 60 (2004) m631–m633; doi:10.1107/S0108270104025776

data_2014424
_publ_section_title
;
 Poly[methylammonium
 tris(\m~2~-formato-\k^2^<i>O</i>:<i>O</i>')cobalt(II)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m631
_journal_page_last               m633
_journal_paper_doi               10.1107/S0108270104025776
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C H6 N) [Co (C O2)3]'
_chemical_formula_moiety         'C H6 N1 +, C3 H3 Co O6 -'
_chemical_formula_sum            'C4 H9 Co N O6'
_chemical_formula_weight         226.05
_chemical_name_systematic
;
Poly[methylammonium [tris(\m~2~-formato-\k^2^O:O')cobalt(II)]]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   8.4069(9)
_cell_length_b                   11.7100(10)
_cell_length_c                   8.1075(9)
_cell_measurement_reflns_used    899
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      3.69
_cell_volume                     798.14(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2001)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2001)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  reference?
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 'Sapphire CCD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w
;
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5931
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1173
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0494
_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^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                854
_reflns_number_total             1173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1205.cif
_cod_data_source_block           I
_cod_database_code               2014424
_cod_database_fobs_code          2014424