Versatile oxalato-bridging modes: a novel three-dimensional framework structure of manganese(ii) oxalate complex [MnC<sub>2</sub>O<sub>4</sub>]·0.5H<sub>2</sub>O and the relationship with other manganese(ii) oxalates.
Wu, Wen-Yuan; Tang, Tie-Huan; Li, Yi; Xu, Shuang; Dalton transactions (Cambridge, England : 2003) 50 (2021) 485–489; doi:10.1039/d0dt03765f

data_7705993
_publ_section_title
;
 Versatile oxalato-bridging modes: a novel three-dimensional framework
 structure of manganese(ii) oxalate complex
 [MnC<sub>2</sub>O<sub>4</sub>]&#x00B7;0.5H<sub>2</sub>O and the
 relationship with other manganese(ii) oxalates.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              485
_journal_page_last               489
_journal_paper_doi               10.1039/d0dt03765f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C2 Mn O4), H2 O'
_chemical_formula_sum            'C4 H2 Mn2 O9'
_chemical_formula_weight         303.94
_chemical_name_systematic        'manganese (II) oxalate half water'
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1360(14)
_cell_length_b                   5.8910(12)
_cell_length_c                   9.0290(18)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      3.46
_cell_volume                     379.56(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2019
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexangular plate'
_exptl_crystal_F_000             296
_exptl_crystal_recrystallization_method 'Hydro thermal method'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0568P)^2^+0.4445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                416
_reflns_number_total             454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03765f2.cif
_cod_data_source_block           0709d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705993.cif.
;
_cod_original_sg_symbol_H-M      Pmna
_cod_database_code               7705993