Molecular structure of trimethylphosphine?gallane, Me3P�GaH3: gas-phase electron diffraction, single-crystal X-ray diffraction, and quantum chemical studiesElectronic supplementary information (ESI) available: Cartesian coordinates and least squares correlation matrix for Me3P�GaH3. See http://www.rsc.org/suppdata/dt/b3/b306736j/
Tang, Christina Y.; Coxall, Robert A.; Downs, Anthony J.; Greene, Tim M.; Kettle, Lorna; Parsons, Simon; Rankin, David W. H.; Robertson, Heather E.; Turner, Andrew R.; Dalton Transactions  (2003) 3526–; doi:10.1039/b306736j

data_7013360
_publ_section_title
;
 Molecular structure of trimethylphosphine?gallane, Me3P&#xFFFD;GaH3:
 gas-phase electron diffraction, single-crystal X-ray diffraction, and
 quantum chemical studiesElectronic supplementary information (ESI)
 available: Cartesian coordinates and least squares correlation matrix
 for Me3P&#xFFFD;GaH3. See http://www.rsc.org/suppdata/dt/b3/b306736j/
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3526
_journal_paper_doi               10.1039/b306736j
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         Me3P-GaH3
_chemical_formula_sum            'C3 H12 Ga P'
_chemical_formula_weight         148.82
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             02-15-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 113.879(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8848(15)
_cell_length_b                   9.212(2)
_cell_length_c                   7.0781(18)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     350.86(15)
_computing_cell_refinement
;
SAINT (Siemens ,1995)
;
_computing_data_collection
;
SMART (Siemens, 1993)
;
_computing_data_reduction
;
SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            918
_diffrn_reflns_theta_full        27.692
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         3.147
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             152.000
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0359
_refine_ls_hydrogen_treatment    'Restrained refall, with common Uiso'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         914
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = SHELXL 97 (Sheldrick, 1997)
W = q / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ]

0.303E-01 0.850E-01 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0589
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0575
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                845
_reflns_number_total             918
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b306736j.txt
_cod_data_source_block           ctga01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        350.87(16)
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_original_formula_sum        ' C3 H12 Ga1 P1 '
_cod_database_code               7013360