Coordination polymers based on porphyrin and copper: the influence of the crystallization solvents on the dimensionality of the network
Bertrand Zimmer; Marie Hutin; Véronique Bulach; Mir Wais Hosseini; André De Cian; Nathalie Kyritsakas; New Journal of Chemistry 26 (2002) 1532–1535; doi:10.1039/B206661K

data_7052492
_publ_section_title
;
 Coordination polymers based on porphyrin and copper: the influence of
 the crystallization solvents on the dimensionality of the network
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1532
_journal_page_last               1535
_journal_paper_doi               10.1039/B206661K
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C73 H51 Cl15 N12 O4'
_chemical_formula_sum            'C73 H51 Cl15 N12 O4'
_chemical_formula_weight         1692.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.664(5)
_cell_angle_beta                 111.913(5)
_cell_angle_gamma                104.738(5)
_cell_formula_units_Z            1
_cell_length_a                   12.8117(2)
_cell_length_b                   13.0953(2)
_cell_length_c                   13.5473(3)
_cell_measurement_reflns_used    12240
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     1879.56(16)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
12240 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   60 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -6.30 Kappa = -174.00 Phi   =    0.00   21 frames
Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12240
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.427
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.178
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                4617
_reflns_number_total             8552
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b206661k.txt
_cod_data_source_block           st812
_cod_original_cell_volume        1879.54(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052492