Crystal structure of trichloro-bis(N,N'-1,10-phenanthroline)-dimethylformamide- cerium(III) dimethylformamide solvate, Ce(C~12~H~8~N~2~)~2~((CH~3~)~2~NCHO)Cl~3~ · (CH~3~)~2~NCHO
Jin, Q.-H.; Deng, S.-F.; Dong, J.-C.; Gao, H.-W.; Li, P.-Z.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 98–100; doi:

data_8102089
_publ_section_title
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Crystal structure of trichloro-bis(N,N'-1,10-phenanthroline)-dimethylformamide-
cerium(III) dimethylformamide solvate, 
Ce(C~12~H~8~N~2~)~2~((CH~3~)~2~NCHO)Cl~3~ &#x00B7; (CH~3~)~2~NCHO
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              98
_journal_page_last               100
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'Ce(C12H8N2)~2~((CH3)2NCHO)Cl~3~ &#x00B7; ((CH3)2NCHO)'
_chemical_formula_sum            'C30 H30 Ce Cl3 N6 O2'
_chemical_formula_weight         770.85
_chemical_name_systematic
;
trichloro-bis(N,N'-1,10-phenanthroline)-dimethylformamide-cerium(III) 
dimethylformamide solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4997(3)
_cell_length_b                   9.9858(2)
_cell_length_c                   22.1235(4)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.24
_cell_volume                     3201.09(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43008
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.4378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                5735
_reflns_number_total             7915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1965.cff
_cod_data_source_block           Jin631961_0m
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102089