A cyanide-bridged bimetallic complex, [CrPr(CN)~6~(C~3~H~7~NO)~4~(H~2~O)~3~]·H~2~O
Combs, Robert A.; Farmer, J. Matt; Kautz, Jason A.; Acta Crystallographica Section C 56 (2000) 1420–1422; doi:10.1107/S010827010001204X

data_2011589
_publ_section_title
;
 A cyanide-bridged bimetallic complex,
 [CrPr(CN)~6~(C~3~H~7~NO)~4~(H~2~O)~3~]&#x00B7;H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1420
_journal_page_last               1422
_journal_paper_doi               10.1107/S010827010001204X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[CrPr(CN)6 (C3 H7 NO )4 (H2 O)3 ] , H2 O'
_chemical_formula_moiety         'C18 H36 Cr N10 O8 Pr , H2 O'
_chemical_formula_sum            'C18 H36 Cr N10 O8 Pr'
_chemical_formula_weight         713.48
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.121(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.940(3)
_cell_length_b                   8.9381(8)
_cell_length_c                   19.8691(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     3167.8(7)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 Software (Harms, 1993)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-5/3\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0160
_diffrn_reflns_av_sigmaI/netI    .0140
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        10.49
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  .4735
_exptl_absorpt_correction_T_min  .2923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick, 1995)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          .85
_exptl_crystal_size_mid          .54
_exptl_crystal_size_min          .46
_refine_diff_density_max         .561
_refine_diff_density_min         -.899
_refine_ls_extinction_coef       .00086(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          .0306
_refine_ls_R_factor_gt           .0266
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+6.8116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0706
_reflns_number_gt                5024
_reflns_number_total             5538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1006.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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 
;
_cod_original_cell_volume        3167.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011589
_cod_database_fobs_code          2011589