Guanidinium β-<i>cis</i>-(Carbonato-<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>'-ethylenediaminediacetato-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'')cobaltate(III)
Egan, T. J.; Baldwin, D. A.; Denner, L.; Levendis, D. C.; Marques, H. M.; Acta Crystallographica Section C 51 (1995) 1994–1997; doi:10.1107/S010827019500463X

data_2004048
_publ_section_title
;Guanidinium
 \b-<i>cis</i>-(Carbonato-<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>'-ethylenediaminediacetato-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'')cobaltate(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1994
_journal_page_last               1997
_journal_paper_doi               10.1107/S010827019500463X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H10 Co N2 O7 , C H6 N3'
_chemical_formula_sum            'C8 H16 Co N5 O7'
_chemical_formula_weight         353.19
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.631(3)
_cell_length_b                   11.0660(10)
_cell_length_c                   10.563(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      15.9
_cell_volume                     1342.7(5)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4089
_diffrn_reflns_theta_max         29.97
_diffrn_standards_decay_%        'random fluctuations'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      1.76
_exptl_crystal_description       'rectangular needle'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.906
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3912
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+0.1P^2^] P = [(F~o~^2^+2F~c~^2^)/3]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0810
_reflns_number_observed          3912
_reflns_number_total             3912
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ns1000.cif
_cod_data_source_block           ns1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.1P^2^] P =
[(F~o~^2^+2F~c~^2^)/3]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~)+0.1P^2^] P = [(F~o~^2^+2F~c~^2^)/3]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1342.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004048