[K2Mn5{Mo(CN)7}3]: an open framework magnet with four Tc conversions orchestrated by guests and thermal history
Milon, Julie; Guionneau, Philippe; Duhayon, Carine; Sutter, Jean-Pascal; New Journal of Chemistry 35 (2011) 1211–; doi:10.1039/c0nj00860e

data_7052646
_publ_section_title
;
 [K2Mn5{Mo(CN)7}3]: an open framework magnet with four Tc conversions
 orchestrated by guests and thermal history
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1211
_journal_paper_doi               10.1039/c0nj00860e
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C23 H31 K2 Mn5 Mo3 N22 O14'
_chemical_formula_sum            'C23 H31 K2 Mn5 Mo3 N22 O14'
_chemical_formula_weight         1480.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-01
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90.483(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5253(3)
_cell_length_b                   34.2257(13)
_cell_length_c                   19.5251(8)
_cell_measurement_reflns_used    6852
_cell_measurement_temperature    180
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5028.7(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47304
_diffrn_reflns_theta_full        29.080
_diffrn_reflns_theta_max         29.080
_diffrn_reflns_theta_min         2.771
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_description       planar
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.74
_refine_diff_density_min         -2.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000857
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.769 0.685 0.578
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0399
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0347
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7539
_reflns_number_total             13382
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            c0nj00860e.txt
_cod_data_source_block           Cmpd_1a_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7052646