Tricarbonyl(η^6^-pyridine)chromium(0)
Draper, Sylvia M.; Byrne, Janice J.; Breheny, Ciara J.; Long, Conor; Low, John N.; Acta Crystallographica Section C 50 (1994) 1669–1671; doi:10.1107/S0108270194006803

data_2010172
_publ_section_title
;
 Tricarbonyl(\h^6^-pyridine)chromium(0)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1669
_journal_page_last               1671
_journal_paper_doi               10.1107/S0108270194006803
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H5 Cr1 N1 O3'
_chemical_formula_sum            'C8 H5 Cr N O3'
_chemical_formula_weight         215.13
_chemical_name_systematic
;
tricarbonyl(\h^6^-pyridine)chromium(0)
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.80(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.752(5)
_cell_length_b                   7.652(5)
_cell_length_c                   11.110(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      1.00
_cell_volume                     848.7(8)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES Jan. 1994 version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1589
_diffrn_reflns_theta_max         19.90
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.28
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   2.17
_refine_ls_hydrogen_treatment    'H atoms refined as riding (C-H = 1.08\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         751
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         '< 0.001'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          751
_reflns_number_total             791
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ha1108.cif
_cod_data_source_block           ha1108_structure_1_of_1
_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_enum 1527 2010-12-29 10:47:43Z 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^2^]' 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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        848.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H5 Cr1 N1 O3'
_cod_database_code               2010172