A linear metal string [Cr7(μ7-teptra)4Cl2] complex with delocalized heptachromium(II) multiple bonds (teptraH3 = tetrapyridyltriamine)
Chen, Yu-Hua; Lee, Chung-Chou; Wang, Chih-Chieh; Lee, Gene-Hsiang; Lai, Shie-Yang; Li, Feng-Yin; Mou, Chung-Yuan; Peng, Shie-Ming; Chemical Communications  (1999) 1667–; doi:10.1039/a905001i

data_7110631
_publ_section_title
;
 A linear metal string [Cr7(\m7-teptra)4Cl2] complex with delocalized
 heptachromium(II) multiple bonds (teptraH3 = tetrapyridyltriamine)
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1667
_journal_paper_doi               10.1039/a905001i
_journal_year                    1999
_chemical_formula_sum            'C104 H104 Cl2 Cr7 N28 O6'
_chemical_formula_weight         2277.05
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.615(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.2074(2)
_cell_length_b                   15.0195(3)
_cell_length_c                   19.6563(4)
_cell_measurement_reflns_used    5629
_cell_measurement_temperature    295(1)
_cell_volume                     10276.9(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(1)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38720
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00047(9)
_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   1.143
_refine_ls_goodness_of_fit_obs   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         13178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.238
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_obs          0.1123
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+54.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3228
_refine_ls_wR_factor_obs         0.2945
_reflns_number_observed          9387
_reflns_number_total             13181
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905001isup1.cif
_cod_data_source_block           ic6446
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+54.1501P] 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^)+(0.1382P)^2^+54.1501P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110631