A one-dimensional coordination polymer of manganese(II) with <i>N</i>-(2-hydroxyethyl)iminodiacetate: {[Mn(Hheidi)(H~2~O)]^.^H~2~O}~<i>n~</i>
Liu, Ye-Qi; Wei, Yong-Ge; Liu, Qun; Zhang, Shi-Wei; Shao, Mei-Cheng; Acta Crystallographica Section C 55 (1999) 534–536; doi:10.1107/S0108270198016084

data_2008327
_publ_section_title
;
 A one-dimensional coordination polymer of manganese(II) with
 <i>N</i>-(2-hydroxyethyl)iminodiacetate:
 {[Mn(Hheidi)(H~2~O)]^.^H~2~O}~<i>n~</i>
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              534
_journal_page_last               536
_journal_paper_doi               10.1107/S0108270198016084
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn (C6 H9 N O5) (H2 O)], H2 O'
_chemical_formula_structural     '{[Mn (H heidi) (H2 O)] . (H2 O)}n'
_chemical_formula_sum            'C6 H13 Mn N O7'
_chemical_formula_weight         266.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.782(2)
_cell_length_b                   10.283(2)
_cell_length_c                   10.497(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     1055.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'CIFTAB in SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1214
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   '\y scan (Coppens et al., 1965)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      1.68(2)
_exptl_crystal_density_method    'floatation in CH~2~Cl~2~/C~3~H~6~Br~2~'
_exptl_crystal_description       'tetrahedral block'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.540
_refine_diff_density_min         -1.012
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.2520P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.106
_refine_ls_wR_factor_obs         0.094
_reflns_number_observed          1164
_reflns_number_total             1214
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1217.cif
_cod_data_source_block           br1217
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.2520P] where P = (Fo^2^+2Fc^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^(Fo^2^)+(0.0811P)^2^+0.2520P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008327