New type of metal squarates. Magnetic and multi-temperature X-ray study of di-hydroxy(μ6-squarato)manganese†
Yufit, Dmitrii S.; Howard, Judith A. K.; Price, Daniel J.; Gutschke, Siegfried O. H.; Powell, Annie K.; Wood, Paul T.; Chemical Communications  (1999) 1561–; doi:10.1039/a903032h

data_7115208
_publ_section_title
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 New type of metal squarates. Magnetic and multi-temperature X-ray study
 of di-hydroxy(\m6-squarato)manganese&#x2020;
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1561
_journal_paper_doi               10.1039/a903032h
_journal_year                    1999
_chemical_formula_sum            'C4 H2 Mn2 O6'
_chemical_formula_weight         255.94
_chemical_name_systematic
;
di-hydroxy-(\m^6^-squarato)manganese
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.381(1)
_cell_length_b                   10.268(5)
_cell_length_c                   8.579(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      12.3
_cell_volume                     293.4(2)
_computing_cell_refinement       'RAFIN (Filhol,Ellis, Pryor, 1987)'
_computing_data_collection       'MAD (Allibon, 1996)'
_computing_data_reduction        'C5N (Lehmann, Wilson, 1987)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measurement_device       Fddd
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1235
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_obs          0.0189
_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^)+(0.0300P)^2^+0.2800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0522
_refine_ls_wR_factor_obs         0.0482
_reflns_number_observed          474
_reflns_number_total             506
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903032h.txt
_cod_data_source_block           120
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.2800P] 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^)+(0.0300P)^2^+0.2800P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        293.4(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115208