#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004028
loop_
_publ_author_name
'Josien, L.'
'Simon-Masseron, A.'
'Gramlich, V.'
'Patarin, J.'
'Rouleau, L.'
_publ_section_title
;
Synthesis and crystal structure of IM-6, a new open framework cobalt-gallium 
phosphate with 10- and 12-membered pore openings
;
_journal_issue                   4
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              856
_journal_page_last               861
_journal_paper_doi               10.1002/chem.200390095
_journal_volume                  9
_journal_year                    2003
_chemical_compound_source        ?
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_sum            'C10 H30 Co4 Ga6 N4 O41 P10'
_chemical_formula_weight         1826.12
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                63.47(16)
_cell_angle_beta                 74.56(16)
_cell_angle_gamma                76.03(17)
_cell_formula_units_Z            1
_cell_length_a                   9.848(20)
_cell_length_b                   12.470(32)
_cell_length_c                   12.603(28)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1321.2(52)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'PICKER STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'PICKER 4-circle Stoe upgrade'
_diffrn_measurement_method       ' ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2717
_diffrn_reflns_theta_max         49.95
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  ?
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    16.773
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_obs          0.0629
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1118P)²+13.0469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_obs         0.1535
_reflns_number_observed          1716
_reflns_number_total             2717
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+13.0469P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+13.0469P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1004028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ga1 Ga 0.2002(2) 0.8825(2) 0.5181(2) 0.0243(12) Uani 0.62(6) d P .
Ga5 Ga -0.5314(2) 0.4645(2) 0.6900(2) 0.0216(12) Uani 0.54(6) d P .
Ga2 Ga -0.0973(2) 0.5986(2) 0.8377(2) 0.0230(12) Uani 0.59(6) d P .
Ga4 Ga -0.6079(2) 0.6602(2) 0.9031(2) 0.0252(12) Uani 0.50(6) d P .
Ga3 Ga -0.3669(2) 0.8380(2) 0.4940(2) 0.0329(13) Uani 0.47(6) d P .
Co1 Co 0.2002(2) 0.8825(2) 0.5181(2) 0.0243(12) Uani 0.38(7) d P .
Co5 Co -0.5314(2) 0.4645(2) 0.6900(2) 0.0216(12) Uani 0.46(7) d P .
Co2 Co -0.0973(2) 0.5986(2) 0.8377(2) 0.0230(12) Uani 0.41(7) d P .
Co4 Co -0.6079(2) 0.6602(2) 0.9031(2) 0.0252(12) Uani 0.50(7) d P .
Co3 Co -0.3669(2) 0.8380(2) 0.4940(2) 0.0329(13) Uani 0.53(7) d P .
P4 P -0.5482(4) 0.6979(4) 0.4512(4) 0.0267(11) Uani 1 d . .
P1 P -0.1157(4) 0.8306(4) 0.5996(4) 0.0273(12) Uani 1 d . .
P2 P -0.6384(5) 0.8968(4) 0.6851(4) 0.0323(12) Uani 1 d . .
P3 P -0.3387(5) 0.4913(4) 0.8294(4) 0.0293(12) Uani 1 d . .
P5 P -0.7898(4) 0.4894(4) 0.8831(4) 0.0250(11) Uani 1 d . .
O13 O -0.6347(13) 0.8278(10) 0.8211(9) 0.039(3) Uani 1 d . .
O19 O -0.6063(12) 0.5941(10) 0.5630(10) 0.039(3) Uani 1 d . .
O8 O -0.1814(12) 0.5034(10) 0.8007(10) 0.037(3) Uani 1 d . .
O14 O -0.7435(13) 0.5947(11) 0.8841(11) 0.047(3) Uani 1 d . .
O4 O 0.0390(13) 0.8219(13) 0.5361(12) 0.057(4) Uani 1 d . .
O7 O -0.1274(14) 0.7579(10) 0.7355(10) 0.048(3) Uani 1 d . .
O15 O -0.4217(13) 0.5936(11) 0.8629(12) 0.053(4) Uani 1 d . .
O6 O 0.0911(11) 0.5329(12) 0.8111(10) 0.044(3) Uani 1 d . .
O16 O -0.6344(13) 0.6299(10) 1.0660(10) 0.043(3) Uani 1 d . .
O20 O -0.3738(12) 0.4928(13) 0.7187(10) 0.053(4) Uani 1 d . .
O1 O 0.3451(12) 0.8111(11) 0.4331(11) 0.046(3) Uani 1 d . .
O18 O -0.6682(12) 0.4180(10) 0.8274(9) 0.038(3) Uani 1 d . .
O12 O -0.4088(12) 0.7193(10) 0.4619(12) 0.051(4) Uani 1 d . .
O3 O 0.1829(17) 1.0448(11) 0.4142(11) 0.065(4) Uani 1 d . .
O2 O 0.2370(15) 0.8668(12) 0.6599(10) 0.055(4) Uani 1 d . .
O11 O -0.5022(16) 0.8581(15) 0.6154(12) 0.081(5) Uani 1 d . .
O10 O -0.3418(15) 0.9705(11) 0.3449(11) 0.055(4) Uani 1 d . .
O9 O -0.1928(12) 0.7770(11) 0.5472(10) 0.046(3) Uani 1 d . .
O5 O -0.1569(12) 0.5990(10) 0.9894(9) 0.042(3) Uani 1 d . .
O17 O -0.4698(18) 0.3316(12) 0.6581(12) 0.075(5) Uani 1 d . .
C2 C -0.0713(34) 0.3993(23) 0.5400(30) 0.158(13) Uani 1 d DU .
C3 C -0.1217(22) 0.5207(32) 0.4477(28) 0.142(13) Uani 1 d DU .
N1 N -0.0033(34) 0.4163(23) 0.6218(15) 0.214(16) Uani 1 d DU .
C4 C 0.0444(63) 0.2934(36) 0.7121(32) 0.167(32) Uani 0.50 d PDU .
N4' N -0.4916(81) 1.0226(101) 0.9010(92) 0.382(52) Uiso 0.50 d PDU .
C5' C -0.4157(104) 1.0729(94) 0.9531(118) 0.368(54) Uiso 0.50 d PDU .
C3' C -0.4390(90) 0.8896(94) 0.9444(103) 0.339(50) Uiso 0.50 d PDU .
C6' C -0.2606(96) 1.0579(65) 0.8991(111) 0.410(51) Uiso 0.50 d PDU .
C2' C -0.2848(90) 0.8788(85) 0.8866(97) 0.318(47) Uiso 0.50 d PDU .
N1' N -0.2102(79) 0.9243(66) 0.9441(62) 0.372(44) Uiso 0.50 d PDU .
C7' C -0.0545(76) 0.9075(89) 0.8945(87) 0.220(41) Uiso 0.50 d PDU .
O1W O -0.3969(171) 0.9397(163) 1.0143(154) 0.488(97) Uiso 0.50 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
