Poly[methylamine-μ-oxalato-copper(II)]
Tony D. Keene; Michael B. Hursthouse; Daniel J. Price; Acta Crystallographica Section E 62 (2006) m1373–m1375; doi:10.1107/S1600536806016679

data_2209214
_publ_section_title
;
 Poly[methylamine-\m-oxalato-copper(II)]
;
_journal_coeditor_code           HK2039
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1373
_journal_page_last               m1375
_journal_paper_doi               10.1107/S1600536806016679
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C2 O4) (C H5 N)]'
_chemical_formula_moiety         'C6 H10 Cu2 N2 O8'
_chemical_formula_sum            'C6 H10 Cu2 N2 O8'
_chemical_formula_weight         365.24
_chemical_name_systematic
;
Poly[methylamine-\m~3~-oxalato-copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.53(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.421(8)
_cell_length_b                   12.668(12)
_cell_length_c                   9.392(7)
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1094.2(16)
_computing_cell_refinement       'DENZO and COLLECT (Hooft, 1998)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 1997) in WinGX'
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993) in WinGX (Farrugia, 1999)'
;
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11196
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.785
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+2.4064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                1816
_reflns_number_total             2525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1094.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209214
_cod_database_fobs_code          2209214