[CrIII(L)(CN)4]-: a new building block in designing cyanide-bridged 4,2-ribbon-like chains {[CrIII(L)(CN)4]2Mn(H2O)2}·nH2O [L = 2-aminomethylpyridine (n = 6) and 1,10-phenanthroline (n = 4)]
Luminita Toma; Rodrigue Lescouëzec; Jacqueline Vaissermann; Patrick Herson; Valérie Marvaud; Francesc Lloret; Miguel Julve; New Journal of Chemistry 29 (2005) 210–; doi:10.1039/b413473g

data_7052439
_publ_section_title
;
 [CrIII(L)(CN)4]-: a new building block in designing cyanide-bridged
 4,2-ribbon-like chains {[CrIII(L)(CN)4]2Mn(H2O)2}&#x00B7;nH2O [L =
 2-aminomethylpyridine (n = 6) and 1,10-phenanthroline (n = 4)]
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              210
_journal_paper_doi               10.1039/b413473g
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety
;
' C32 H16 Cr2 Mn1 N12 O6 '
;
_chemical_formula_sum            'C32 H28 Cr2 Mn N12 O6'
_chemical_formula_weight         835.58
_chemical_name_systematic
;
?
;
_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             04-19-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 93.69(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.641(5)
_cell_length_b                   15.569(4)
_cell_length_c                   15.490(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     1838.9(14)
_computing_cell_refinement
;
Cad4 Express, (Straver, 1992)
;
_computing_data_collection
;
Cad4 Express, (Straver, 1992)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3630
_diffrn_reflns_theta_full        24.975
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         1.308
_diffrn_standards_decay_%        58.49
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.05
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       460(50)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0766
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000564
_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:
7.59 -0.908 4.89
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0891
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0811
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2700
_reflns_number_total             3612
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b413473g.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1839(1)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C32 H28 Cr2 Mn1 N12 O6 '
_cod_database_code               7052439