Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)6}{NiL}2(NCS)]n.
Mousavi, Maliheh; Béreau, Virgine; Desplanches, Cédric; Duhayon, Carine; Sutter, Jean-Pascal; Chemical communications (Cambridge, England) 46 (2010) 7519–7521; doi:10.1039/c0cc02498h

data_7113065
_publ_section_title
;
 Substantial exchange coupling for {Mo-NCS-M} combination: illustration
 for 1-D [{Mo(NCS)6}{NiL}2(NCS)]n.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7519
_journal_page_last               7521
_journal_paper_doi               10.1039/c0cc02498h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '3(C24 H20 P), C6 Mo N6 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C82 H66 Mo N8 P3 S6'
_chemical_formula_weight         1544.74
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-01-04
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                88.192(2)
_cell_angle_beta                 79.845(3)
_cell_angle_gamma                62.372(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9236(6)
_cell_length_b                   13.2332(6)
_cell_length_c                   25.9506(13)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    180
_cell_measurement_theta_max      36
_cell_measurement_theta_min      4
_cell_volume                     3864.0(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_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  0.033
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            214035
_diffrn_reflns_theta_full        31.172
_diffrn_reflns_theta_max         35.830
_diffrn_reflns_theta_min         0.798
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details 'Flack (1983), 18819 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.501(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1802
_refine_ls_number_reflns         48381
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0017203
_refine_ls_shift/su_mean         2.6017807
_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:
0.339 0.146 0.128
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0369
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0289
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              -21
_reflns_limit_l_max              42
_reflns_limit_l_min              -38
_reflns_number_gt                50179
_reflns_number_total             55016
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0277
_oxford_reflns_number_all        54906
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c0cc02498h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C82 H66 Mo1 N8 P3 S6'
_cod_database_code               7113065