(Acetylacetonato)aqua(2,2',2''-terpyridine)chromium(III) bis(perchlorate) dihydrate hexamethylphosphoramide solvate
Cloete, Nicoline; Visser, Hendrik G.; Acta Crystallographica Section E 63 (2007) m3069–m3070; doi:10.1107/S1600536807056176

data_2216720
_publ_section_title
;
 (Acetylacetonato)aqua(2,2',2''-terpyridine)chromium(III)
 bis(perchlorate) dihydrate hexamethylphosphoramide solvate
;
_journal_coeditor_code           PV2041
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3069
_journal_page_last               m3070
_journal_paper_doi               10.1107/S1600536807056176
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cr (C5 H7 O2) (C15 H11 N3) (H2 O1)] (Cl O4)2, 2(H2 O), C6 H18 N3 O P'
_chemical_formula_moiety
'C20 H20 Cr N3 O3, C6 H18 N3 O P, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C26 H42 Cl2 Cr N6 O14 P'
_chemical_formula_weight         816.53
_chemical_name_systematic
;
(Acetylacetonato)aqua(2,2',2''-terpyridine)chromium(III) bis(perchlorate)
dihydrate hexamethylphosphoramide solvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2524(4)
_cell_length_b                   13.5607(4)
_cell_length_c                   19.7271(6)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.46
_cell_volume                     3528.35(18)
_computing_cell_refinement       'Saint-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61605
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+4.3676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.08
_reflns_number_gt                7534
_reflns_number_total             8750
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pv2041.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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216720