Combining hydrogen bonds with coordination chemistry or organometallic π-arene chemistry: strategies for inorganic crystal engineering †
Brammer, Lee; Rivas, Juan C. Mareque; Atencio, Reinaldo; Fang, Shiyue; Pigge, F. Christopher; Journal of the Chemical Society, Dalton Transactions  (2000) 3855–; doi:10.1039/b004395h

data_7009922
_publ_section_title
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 Combining hydrogen bonds with coordination chemistry or organometallic
 \p-arene chemistry: strategies for inorganic crystal
 engineering&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3855
_journal_paper_doi               10.1039/b004395h
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C20 H24 Cr O10'
_chemical_formula_weight         476.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.472(1)
_cell_angle_beta                 75.734(1)
_cell_angle_gamma                86.752(1)
_cell_formula_units_Z            4
_cell_length_a                   11.6029(3)
_cell_length_b                   13.0537(2)
_cell_length_c                   15.2638(2)
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.81
_cell_volume                     2235.89(7)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      173(5)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_sigmaI/netI    0.1370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18389
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   'empirical: SADABS'
_exptl_absorpt_process_details
;
Absorption correction was based upon symmetry equivalent and
repeated intensity measurements using the program SADABS
(Sheldrick, 1995), which is based upon the method of
Blessing (Blessing, 1995).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.145
_refine_ls_goodness_of_fit_obs   1.328
_refine_ls_hydrogen_treatment
;
Arene hydrogen atoms were included in calculated positions, whereas 
carboxyl hydrogen atoms were located directly from the difference map. 
Both types were then refined by using riding models.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.151
_refine_ls_restrained_S_obs      1.307
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_obs          0.1101
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+10.8240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3001
_refine_ls_wR_factor_obs         0.2674
_reflns_number_observed          3651
_reflns_number_total             5833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004395h.txt
_cod_data_source_block           l15198
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+10.8240P] 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^)+(0.1281P)^2^+10.8240P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7009922