A molybdenum complex with 4,7-diphenyl-1,10-phenanthroline
Xie, Xiang-Jin; Jin, Xiang-Lin; Tang, Ka-Luo; Acta Crystallographica Section C 57 (2001) 696–697; doi:10.1107/S0108270101004164

data_2012010
_publ_section_title
;
 A molybdenum complex with 4,7-diphenyl-1,10-phenanthroline
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              696
_journal_page_last               697
_journal_paper_doi               10.1107/S0108270101004164
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo (C24 H16 N2) (C O)4]'
_chemical_formula_moiety         'C28 H16 Mo1 N2 O4'
_chemical_formula_structural     '[Mo (C24 H16 N2) (C O)4]'
_chemical_formula_sum            'C28 H16 Mo N2 O4'
_chemical_formula_weight         540.37
_chemical_name_systematic
;
4,7-diphenyl-1,10-phenanthrolinetetracarbonylmolybdenum
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4628(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.83540(10)
_cell_length_b                   7.56480(10)
_cell_length_c                   31.1172(4)
_cell_measurement_reflns_used    39842
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.37
_cell_volume                     2308.19(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction        'SHELXS97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '100 x 100 micron'
_diffrn_measured_fraction_theta_full .924
_diffrn_measured_fraction_theta_max .924
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  .0376
_diffrn_reflns_av_sigmaI/netI    .0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39842
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    .607
_exptl_absorpt_correction_T_max  .8066
_exptl_absorpt_correction_T_min  .6618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .20
_refine_diff_density_max         .460
_refine_diff_density_min         -.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .931
_refine_ls_R_factor_all          .0381
_refine_ls_R_factor_gt           .0233
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.7259P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0536
_reflns_number_gt                4055
_reflns_number_total             5265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1317.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H16 Mo1 N2 O4'
_cod_database_code               2012010
_cod_database_fobs_code          2012010